Iodate fluoride explained

The iodate fluorides are chemical compounds which contain both iodate and fluoride anions (IO₃⁻ and F⁻). In these compounds fluorine is not bound to iodine as it is in fluoroiodates.^[1]

Iodate fluorides are under investigation for the non-linear optical properties. The lack of symmetry is enhanced by the lone pair of electrons on the iodate group.

List

name	formula	weight	system	space group	unit cell	volume	density	properties	ref
	K3V2O3F4(IO3)3	867.88	orthorhombic	Cmc21	a=11.6073 b=8.5216 c=15.098 Z=4	1493.4	3.86	SHG 1.3 ×KDP; birefringence 0.158 @ 2050 nm	^[2]
	CoIO3F		monoclinic	P21/n	a=4.9954 b=5.2110 c =12.5179 β=95.347°				^[3]
	NiIO3F		monoclinic	P21/n
zinc iodate fluoride	ZnIO3F	259.27	monoclinic	P21/n	a=5.030 b=5.227 c=12.471 β=96.00 Z=4	326.13	5.281	band gap 4.2 eV	^[4]
	LiGaF2(IO3)2	464.46	monoclinic	P21/n	a=9.9994 b=5.1160 c=12.6619 β=106.444 Z=4	621.25	4.966	stable to 400 °C band gap 4.33 eV	^[5]
	NaGa(IO3)3F	636.41	monoclinic	P21/c	a=14.120 b=4.9149 c=13.631 β=112.968° Z=4			band gap 4.27 eV; birefringence Δnexp = 0.203 at 1064 nm	^[6] ^[7]
	NaGa(IO3)2F2	480.51	monoclinic	P21/c	a=10.8243 b=4.8603 c=13.593 β=104.750° Z=4	691.6	6.615
	RbGaF3(IO3)		orthorhombic	Pnma	a=7.8109 b=7.2758 c=10.1367				^[8]
yttrium diiodate fluoride	Y(IO3)2F	457.71	hexagonal	P63	a=6.8455 c=21.807 Z=6	885.0	5.153	white	^[9]
	ZrF2(IO3)2		monoclinic	C2/c	a=16.352 b=5.2819 c=7.459 β=104.31°
	Cd3(IO3)(IO4)F2·0.1CdO			R3m	a =15.286 c=9.574			SHG 3.0xKDP band gap 4.0 eV	^[10]
tin difluoride diiodate	Sn(IO3)2F2	506.49	monoclinic	P21	a=5.436 b=9.91 c=6.28 β=105.44 Z=2	326.3	5.155	band gap 4.08 SHG 3x; white	^[11]
	CsVO2F(IO3)	409.75	orthorhombic	Pna21	a=7.8974 b=10.2644 c=7.3854 Z=4	598.68	4.546	alkaline metals	^[12]
Barium iodate fluoride	Ba(IO3)F	331.24	monoclinic	P21/c	a=10.5729 b=6.3354 c=6.0450 β=90.497°	404.90	5.434	band gap 4.32 eV; high birefringence	^[13]
	α-Ba[VFO<sub>2</sub>(IO<sub>3</sub>)<sub>2</sub>]	589.08	Orthorhombic	Pbcn	a=5.1494 b=12.644 c=12.400 Z=4	807.4	4.846	colourless	^[14]
	β-Ba[VFO<sub>2</sub>(IO<sub>3</sub>)<sub>2</sub>]	589.08	Orthorhombic	P212121	a=7.1902 b=8.1964 c=13.0420 Z=4	768.6	5.091	colourless
	α-Ba2[VO<sub>2</sub>F<sub>2</sub>(IO<sub>3</sub>)<sub>2</sub>]IO3	920.32	Orthorhombic	Pna21	a =13.578 b=11.425 c=7.500 Z=4	1163.5	5.254	colourless
	β-Ba2[VO<sub>2</sub>F<sub>2</sub>(IO<sub>3</sub>)<sub>2</sub>]IO3	920.32	monoclinic	P21	a=7.3895 b=7.4994 c=10.9095 β=105.461 Z=2	582.69	5.245	colourless
	α-Ba2[GaF<sub>4</sub>(IO<sub>3</sub>)<sub>2</sub>](IO3)	945.10	orthorhombic	Pna21	a=13.6984 b=11.3696 c=7.4245 Z=4	1156.76	5.429	colourless SHG 6×KDP band gap 4.61eV	^[15]
	β-Ba2[GaF<sub>4</sub>(IO<sub>3</sub>)<sub>2</sub>](IO3)	945.10	monoclinic	P21	a=7.4631 b=7.4511 c=10.9597 β=106.138 Z=2	585.24	5.361	colourless SHG 6×KDP band gap 4.35
	LaZr(IO3)5F2		monoclinic	P21/n	a=7.5227 b=18.5262 c=10.3238 β=93.155°			band gap 4.13 eV	^[16]
	Ce(IO3)3F		monoclinic	P21/c	a =6.9430 b =8.2205 c=29.9956 β 89.976° Z=8	1712.00	5.306		^[17]
	Ce(IO3)2F2·H2O	545.94	orthorhombic	Ima2	a=7.702 b=12.277 c=7.947 Z=4	751.4	4.826	light yellow	^[18]
	Li2Ce(IO3)4F2	891.60	monoclinic	C2/c	a =12.5663 b =5.5853 c=17.1623 β=95.953° Z=4	1198.07	4.943	yellow	^[19]
	CaCe(IO3)3(IO3F)F		orthorhombic	Pna21	a=11.068 b=18.151 c=6.0301				^[20]
	HfF2(IO3)2							band gap 4.11 eV	^[21]
	CsHfF4(IO3)	562.30	orthorhombic	Ima2	a=7.4321 b=11.156 c=8.030 Z=4	665.8	5.610	SHG 3.5 × KH2PO4 band gap 4.47 eV transparent from 270 to 9900 nm birefringence 0.161	^[22]
	K5(W3O9F4)(IO3)	1141.95	monoclinic	Pm	a=9.7129 b=3.7122 c=10.9575 β=102.007 Z=1	386.44	4.907	SHG 11×KDP	^[23]
	PbF(IO3)		orthorhombic	C2ma	a = 6.0438 b = 5.7840 c = 11.0731 Z=2				^[24]
	PbF(IO3)		monoclinic	P11n	a=4.1581 b=4.1548 c=11.0416 β=92.47°
	Bi(IO3)F2	421.88	monoclinic	C2	a=12.827 b=5.3089 c=6.0790 β=101.384 Z=4	405.89	6.904	SHG 11.5×KDP	^[25]
	Bi3OF3(IO3)4	1399.54	hexagonal	P63mc	a=10.880 c=6.993	716.8	6.484	colourless SHG	^[26]
	NH4Bi2(IO3)2F5	880.80	monoclinic	P21	a=5.718 b=5.892 c=15.18 β=100.38 Z=2	502.9	5.817	SHG 9.2×KDP	^[27]
	KBi2(IO3)2F5	901.86	monoclinic	P21	a=5.687 b=5.864 c=14.82 β=100.095 Z=2	486.5	6.157	colourless SHG	^[28]
	RbBi2(IO3)2F5	948.23	monoclinic	P21	a=5.7357 b=5.9095 c=15.177 β=100.263 Z=2	506.2	6.221	colourless SHG
	CsBi2(IO3)2F5	995.67	monoclinic	P21	a=5.750 b=5.924 c=15.640 β=100.509 Z=2	523.8	6.313	colourless SHG

Notes and References

1. Gao . Dong . Wu . Hongping . Hu . Zhanggui . Wang . Jiyang . Wu . Yicheng . Yu . Hongwei . January 2023 . Recent advances in F-containing iodate nonlinear optical materials . Chinese Journal of Structural Chemistry . en . 42 . 1 . 100014 . 10.1016/j.cjsc.2023.100014. 255888212 . free .
2. Chen . Jin . Hu . Chun-Li . Lin . Yi-Lin . Chen . Yan . Chen . Qian-Qian . Mao . Jiang-Gao . 2022 . K 3 V 2 O 3 F 4 (IO 3) 3 : a high-performance SHG crystal containing both five and six-coordinated V 5+ cations . Chemical Science . en . 13 . 2 . 454–460 . 10.1039/D1SC06026K . 2041-6520 . 8729798 . 35126977.
3. Liu . Hang . Wang . Yanhong . Zhou . Yadong . Li . Shuang . Dou . Yaling . Wang . Tao . Lu . Hongcheng . 2022-11-07 . MIO 3 F (M = Co and Ni): Magnetic Iodate Fluorides with Zigzag Chains . Inorganic Chemistry . en . 61 . 44 . 17838–17847 . 10.1021/acs.inorgchem.2c03167 . 36285503 . 253119337 . 0020-1669.
4. Gai. Minqiang. Wang. Ying. Tong. Tinghao. Yang. Zhihua. Pan. Shilie. 2020-04-06. ZnIO 3 F: Zinc Iodate Fluoride with Large Birefringence and Wide Band Gap. Inorganic Chemistry. en. 59. 7. 4172–4175. 10.1021/acs.inorgchem.0c00284. 32191441. 213191822 . 0020-1669.
5. Chen. Jin. Hu. Chun-Li. Mao. Jiang-Gao. 2021-02-01. LiGaF2(IO3)2: A mixed-metal gallium iodate-fluoride with large birefringence and wide band gap. Science China Materials. en. 64. 2. 400–407. 10.1007/s40843-020-1395-x. 220721811. 2199-4501. free.
6. Yang . Shuoxing . Wu . Hongping . Hu . Zhanggui . Wang . Jiyang . Wu . Yicheng . Yu . Hongwei . 2024-01-01 . From NaGa(IO 3) 3 F to NaGa(IO 3) 2 F 2 and NaGa(IO 3) 4 : The Effects of Chemical Substitution between F – Anions and IO 3 – Groups on the Structures and Properties of Gallium Iodates . Inorganic Chemistry . 63 . 2 . 1404–1413 . en . 10.1021/acs.inorgchem.3c03928 . 38163854 . 0020-1669.
7. Wang . Dandan . Gong . Pifu . Zhang . Xinyuan . Lin . Zheshuai . Hu . Zhanggui . Wu . Yicheng . 2021 . NaGaI 3 O 9 F: a new alkali metal gallium iodate combined with IO 3 − and IO 3 F 2− units . Dalton Transactions . en . 50 . 33 . 11562–11567 . 10.1039/D1DT02122B . 34351353 . 1477-9226.
8. Chen . Jin . Du . Ke-Zhao . 2022-11-07 . ZrF 2 (IO 3) 2 and RbGaF 3 (IO 3): Two Promising Birefringent Crystals Featuring 1D Metal-Fluoride Cationic Chains and Wide Bandgaps . Inorganic Chemistry . en . 61 . 44 . 17893–17901 . 10.1021/acs.inorgchem.2c03267 . 36288086 . 253119104 . 0020-1669.
9. Peng. Guang. Yang. Yi. Yan. Tao. Zhao. Dan. Li. Bingxuan. Zhang. Ge. Lin. Zheshuai. Ye. Ning. 2020. Helix-constructed polar rare-earth iodate fluoride as a laser nonlinear optical multifunctional material. Chemical Science. 11. 28. en. 7396–7400. 10.1039/D0SC02789H. 33133489. 7553043. 2041-6520. free.
10. Cao. Liling. Zhang. Shengzi. Zhao. Dan. Li. Bingxuan. Yan. Tao. Yang. Guangsai. Lin. Zheshuai. Luo. Min. Ye. Ning. 2021-04-06. Cd3(IO3)(IO4)F2·0.1CdO: A Nonlinear-Optical Crystal with the Introduction of Fluoride into Iodate Containing Both [IO3]− and [IO4]3– Groups]. Inorganic Chemistry. 60. 8. 6040–6046. 10.1021/acs.inorgchem.1c00506. 33822589. 233174646 . 0020-1669.
11. Luo. Min. Liang. Fei. Hao. Xia. Lin. Donghong. Li. Bingxuan. Lin. Zheshuai. Ye. Ning. 2020-03-24. Rational Design of the Nonlinear Optical Response in a Tin Iodate Fluoride Sn(IO 3) 2 F 2. Chemistry of Materials. en. 32. 6. 2615–2620. 10.1021/acs.chemmater.0c00196. 216332909 . 0897-4756.
12. Chen. Jin. Hu. Chun-Li. Zhang. Xiao-Han. Li. Bing-Xuan. Yang. Bing-Ping. Mao. Jiang-Gao. 2020-03-23. CsVO 2 F(IO 3): An Excellent SHG Material Featuring an Unprecedented 3D [VO 2 F(IO 3)] − Anionic Framework. Angewandte Chemie International Edition. en. 59. 13. 5381–5384. 10.1002/anie.202000587. 32027081. 211045824 . 1433-7851.
13. Fan . Huixin . Peng . Guang . Lin . Chensheng . Chen . Kaichuang . Yang . Shunda . Ye . Ning . Ba(IO3)F: An Alkaline-Earth-Metal Iodate Fluoride Crystal with Large Band Gap and Birefringence . Inorganic Chemistry . 13 May 2020 . 59 . 11 . 7376–7379 . 10.1021/acs.inorgchem.0c00945. 32401023 . 218618332 .
14. Yu. Hongwei. Nisbet. Matthew L.. Kenneth Poeppelmeier . Poeppelmeier. Kenneth R.. 2018-07-18. Assisting the Effective Design of Polar Iodates with Early Transition-Metal Oxide Fluoride Anions. Journal of the American Chemical Society. en. 140. 28. 8868–8876. 10.1021/jacs.8b04762. 29893564. 48353180 . 0002-7863.
15. Chen. Jin. Hu. Chun-Li. Mao. Fei-Fei. Feng. Jiang-He. Mao. Jiang-Gao. 2019-02-11. A Facile Route to Nonlinear Optical Materials: Three-Site Aliovalent Substitution Involving One Cation and Two Anions. Angewandte Chemie. en. 131. 7. 2120–2124. 10.1002/ange.201813968. 30589189. 2019AngCh.131.2120C .
16. Mao . Feifei . Liu . Jiadi . Hu . Jinyu . Wu . Hua . 2020-11-02 . From Ag 2 Zr(IO 3) 6 to LaZr(IO 3) 5 F 2 : A Case of Constructing Wide-band-gap Birefringent Materials through Chemical Cosubstitution . Chemistry: An Asian Journal . en . 15 . 21 . 3487–3493 . 10.1002/asia.202001002 . 32902181 . 221570724 . 1861-4728.
17. Ma . Nan . Huang . Yu . Hu . Chun-Li . Zhang . Ming-Zhi . Li . Bing-Xuan . Mao . Jiang-Gao . 2023-09-07 . Ce(IO 3) 3 F and Ce(IO 3) 2 (NO 3): Two Mixed-Anion Cerium Iodates with Good Nonlinear Optical and Birefringent Properties . Inorganic Chemistry . 62 . 37 . 15329–15333 . en . 10.1021/acs.inorgchem.3c02651 . 37677152 . 261607422 . 0020-1669.
18. Abudouwufu. Tushagu. Zhang. Min. Cheng. Shichao. Yang. Zhihua. Pan. Shilie. 2019-01-24. Ce(IO 3) 2 F 2 ⋅H 2 O: The First Rare-Earth-Metal Iodate Fluoride with Large Second Harmonic Generation Response. Chemistry: A European Journal. en. 25. 5. 1221–1226. 10.1002/chem.201804995. 30408250. 53240238 .
19. Tang . Changcheng . Jiang . Xingxing . Guo . Shu . Guo . Ruixin . Liu . Lijuan . Xia . Mingjun . Huang . Qian . Lin . Zheshuai . Wang . Xiaoyang . 2020-04-01 . Synthesis, Crystal Structure, and Optical Properties of the First Alkali Metal Rare-Earth Iodate Fluoride: Li 2 Ce(IO 3) 4 F 2 . Crystal Growth & Design . en . 20 . 4 . 2135–2140 . 10.1021/acs.cgd.9b01677 . 216352290 . 1528-7483.
20. Ma . Nan . Hu . Chun-Li . Chen . Jin . Fang . Zhi . Huang . Yu . Li . Bing-Xuan . Mao . Jiang-Gao . 2022 . CaCe(IO 3) 3 (IO 3 F)F: a promising nonlinear optical material containing both IO 3 − and IO 3 F 2− anions . Inorganic Chemistry Frontiers . en . 9 . 21 . 5478–5485 . 10.1039/D2QI01720B . 252232612 . 2052-1553.
21. Huang . Yu . Fang . Zhi . Yang . Bing-Ping . Zhang . Xue-Ying . Mao . Jiang-Gao . January 2023 . A new birefringent material, HfF2(IO3)2, with a large birefringence and improved overall performances achieved by the integration of functional groups . Scripta Materialia . en . 223 . 115082 . 10.1016/j.scriptamat.2022.115082. 252823348 .
22. Huang . Yu . Li . Bing-Xuan . Hu . Chun-Li . Yang . Bing-Ping . Mao . Jiang-Gao . 2023-02-15 . CsHfF 4 (IO 3): A Hafnium Iodate Exhibiting a Strong Second-Harmonic-Generation Effect and a Wide Band Gap Achieved by Mixed-Ligand Acentric Coordination . Inorganic Chemistry . 62 . 8 . en . 3343–3348 . 10.1021/acs.inorgchem.3c00189 . 36790215 . 256870851 . 0020-1669.
23. Wu. Chao. Lin. Lin. Jiang. Xingxing. Lin. Zheshuai. Huang. Zhipeng. Humphrey. Mark G.. Halasyamani. P. Shiv. Zhang. Chi. 2019-12-24. K 5 (W 3 O 9 F 4)(IO 3): An Efficient Mid-Infrared Nonlinear Optical Compound with High Laser Damage Threshold. Chemistry of Materials. en. 31. 24. 10100–10108. 10.1021/acs.chemmater.9b03214. 0897-4756. 1885/215315. 213915289 . free.
24. Belokoneva . Elena . Reutova . Olga . Volkov . Anatoly . Dimitrova . Olga . Stefanovich . Sergey . 2022-12-30 . New Modification of Polar Nonlinear Optical Iodate Fluoride PbF(IO3), the Family MX(IO3), M = Bi, Ba, Pb, X = O, F, (OH) Related to Aurivillius Phases and Similar Iodates . Symmetry . en . 15 . 1 . 100 . 10.3390/sym15010100 . 2022Symm...15..100B . 2073-8994 . free .
25. Mao. Fei-Fei. Hu. Chun-Li. Xu. Xiang. Yan. Dong. Yang. Bing-Ping. Mao. Jiang-Gao. 2017-02-13. Bi(IO 3)F 2 : The First Metal Iodate Fluoride with a Very Strong Second Harmonic Generation Effect. Angewandte Chemie. en. 129. 8. 2183–2187. 10.1002/ange.201611770. 2017AngCh.129.2183M .
26. Zhang. Min. Su. Xin. Mutailipu. Miriding. Yang. Zhihua. Pan. Shilie. 2017-02-14. Bi 3 OF 3 (IO 3) 4 : Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response. Chemistry of Materials. en. 29. 3. 945–949. 10.1021/acs.chemmater.6b05468. 0897-4756.
27. Fan . Huixin . Lin . Chensheng . Chen . Kaichuang . Peng . Guang . Li . Bingxuan . Zhang . Ge . Long . Xifa . Ye . Ning . 2020-03-23 . (NH 4)Bi 2 (IO 3) 2 F 5 : An Unusual Ammonium-Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior . Angewandte Chemie . en . 132 . 13 . 5306–5310 . 10.1002/ange.201913287 . 2020AngCh.132.5306F . 241966992 . 0044-8249.
28. Liu. Hongming. Wu. Qi. Jiang. Xingxing. Lin. Zheshuai. Meng. Xianggao. Chen. Xingguo. Qin. Jingui. 2017-08-01. ABi 2 (IO 3) 2 F 5 (A=K, Rb, and Cs): A Combination of Halide and Oxide Anionic Units To Create a Large Second-Harmonic Generation Response with a Wide Bandgap. Angewandte Chemie International Edition. en. 56. 32. 9492–9496. 10.1002/anie.201705672. 28631860.