<trans-title>Flux Growth of Tungsten Oxychloride Li23CuW10O40Cl5</trans-title>

Shufang LI; Shuang ZHAO; Manrong LI

doi:10.15541/jim20190598

Journal of Inorganic Materials, Volume. 35, Issue 7, 834(2020)

Flux Growth of Tungsten Oxychloride Li₂₃CuW₁₀O₄₀Cl₅

Shufang LI... Shuang ZHAO and Manrong LI* |Show fewer author(s)

Key Laboratory of Bioinorganic and Synthetic Chemistry of Ministry of Education, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China

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Figures & Tables(7)

1. View of Li₂₃CuW₁₀O₄₀Cl₅ along a direction, the Li atoms are omitted for clarityCu: blue; W(1): brown; W(2): cyan; Cl: Green; O: red

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2. [W(1)₆CuO₂₄Cl₂] unit in Li₂₃CuW₁₀O₄₀Cl₅Cu: blue; W(1): brown; Cl: Green; O: red

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3. View of Li₂₃CuW₁₀O₄₀Cl₅ along c axis, the Li atoms are omitted for clarityCu: blue; W(1): brown; W(2): cyan; Cl: Green; O: red

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4. Coordination geometry Li atoms in Li₂₃CuW₁₀O₄₀Cl₅Cl: Green ball; O: red ball; Li: pink ball

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Table 1.
Summary of crystallographic data and structure refinement parameters for Li₂₃CuW₁₀O₄₀Cl₅

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Table 1.
Summary of crystallographic data and structure refinement parameters for Li₂₃CuW₁₀O₄₀Cl₅

Chemical formula	Li₂₃CuW₁₀O₄₀Cl₅	Chemical formula	Li₂₃CuW₁₀O₄₀Cl₅
Formula weight	2878.91	μ/mm^-1	32.505
Crystal size/mm³	0.162×0.115×0.090	θ_range/(°)	3.07-25.49
Crystal system	Hexagonal	GOF on F²	1.171
Space group	P6₃/mcm	R₁^a [I >2s (I)]	0.0229
a/nm	1.02846(3)	wR₂^b [I >2s (I)]	0.0637
c/nm	1.98768(9)	R₁^a (all data)	0.0232
V/nm³	1.82076(11)	wR₂^b(all data)	0.0640
Z	2	Extinction coefficient	0.00171(14)
D_calcd/(g·cm^-3)	5.251

Table 2.
Atomic coordinates and equivalent isotropic displacement parameters of Li₂₃CuW₁₀O₄₀Cl₅

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Table 2.
Atomic coordinates and equivalent isotropic displacement parameters of Li₂₃CuW₁₀O₄₀Cl₅

Atom	Site	x	y	z	U_eq./nm²
W(1)	12k	0.1904(1)	0	0.6257(1)	0.6(1)
W(2)	8h	2/3	1/3	0.5947(1)	0.6(1)
Cu(1)	2b	0	0	1/2	2.0(1)
Cl(1)	6g	0.4831(4)	0.4831(4)	3/4	1.6(1)
Cl(2)	4e	0	0	0.6693(6)	7.9(3)
O(1)	12k	0	0.8520(8)	0.5647(4)	1.3(2)
O(2)	12k	0.3077(8)	0	0.5594(4)	1.1(2)
O(3)	24l	0.3150(6)	0.1562(6)	0.6766(3)	1.1(1)
O(4)	24l	0.5092(7)	0.3447(6)	0.5644(3)	1.2(1)
O(5)	8h	2/3	1/3	0.6842(5)	1.2(2)
Li(1)	12j	0.2060(40)	0.2060(40)	3/4	1.4(2)
Li(2)	12k	1/2	1/2	1/2	2.2(6)
Li(3)	12i	0.3510(20)	z0.1755(12)	1/2	2.3(5)
Li(4)	6f	0.3520(30)	0.3520(30)	0.6319(1)	4.2(7)
Li(5)	6g	0.4800(30)	0.2210(30)	3/4	2.8(5)

Table 3.
Selected bond lengths and atomic BVS for Li₂₃CuW₁₀O₄₀Cl₅

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Table 3.
Selected bond lengths and atomic BVS for Li₂₃CuW₁₀O₄₀Cl₅

Bond	Bond length/nm	Bond	Bond length/nm	Bond	Bond length/nm
W(1)-O(3)	0.1786(6)	Li(1)-O(3)	0.2075(2)	Li(4)-O(4)	0.2086(5)
W(1)-O(3)	0.1786(6)	Li(1)-O(3)	0.2075(2)	Li(4)-O(4)	0.2086(5)
W(1)-O(2)	0.1787(7)	Li(1)-O(5)	0.213(2)	Li(4)-O(4)	0.2086(5)
W(1)-Cl(2)	0.2141(5)	Li(1)-O(5)	0.213(2)	Li(4)-O(4)	0.2086(5)
W(1)-O(1)	0.2154(5)	Li(1)-Cl(1)	0.248(3)	Li(4)-O(2)	0.2303(8)
W(1)-O(1)	0.2154(5)	Li(1)-Cl(1)	0.268(3)	Li(4)-O(2)	0.2303(8)
W(2)-O(5)	0.1778(9)	Li(2)-O(3)	0.2056(2)	(Li(4)-O)	0.2158(3)
W(2)-O(4)	0.1785(6)	Li(2)-O(3)	0.2056(2)	BVS	0.096
W(2)-O(4)	0.1785(6)	Li(2)-O(1)	0.2490(3)	Li(5)-O(3)	0.2054(8)
W(2)-O(4)	0.1785(6)	Li(2)-Cl(1)	0.2710(3)	Li(5)-O(3)	0.2054(8)
(W(2)-O)	0.1784(2)	Li(2)-O(4)	0.213(2)	Li(5)-O(3)	0.2054(8)
BVS	0.574	Li(2)-O(4)	0.213(2)	Li(5)-O(3)	0.2054(8)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(2)	0.2012(6)	Li(5)-Cl(2)	0.266(3)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(2)	0.2012(6)	Li(5)-Cl(2)	0.266(3)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(1)	0.2346(2)	Li(5)-Cl(1)	0.285(4)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(1)	0.2346(2)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(4)	0.2117(2)
Cu(1)-O(1)	0.1992(8)	Li(3)-O(4)	0.2117(2)
(Cu(1)-O)	0.1992(8)	(Li(3)-O)	0.2158(3)
BVS	0.250	BVS	0.099

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Shufang LI, Shuang ZHAO, Manrong LI. Flux Growth of Tungsten Oxychloride Li₂₃CuW₁₀O₄₀Cl₅[J]. Journal of Inorganic Materials, 2020, 35(7): 834

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Paper Information

Category: RESEARCH LETTERS

Received: Nov. 25, 2019

Accepted: --

Published Online: Mar. 3, 2021

The Author Email: LI Manrong (limanrong@mail.sysu.edu.cn)

DOI:10.15541/jim20190598

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Table 1. Summary of crystallographic data and structure refinement parameters for Li23CuW10O40Cl5

Table 1. Summary of crystallographic data and structure refinement parameters for Li23CuW10O40Cl5

Table 2. Atomic coordinates and equivalent isotropic displacement parameters of Li23CuW10O40Cl5

Table 2. Atomic coordinates and equivalent isotropic displacement parameters of Li23CuW10O40Cl5

Table 3. Selected bond lengths and atomic BVS for Li23CuW10O40Cl5

Table 3. Selected bond lengths and atomic BVS for Li23CuW10O40Cl5

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Table 1.
Summary of crystallographic data and structure refinement parameters for Li₂₃CuW₁₀O₄₀Cl₅

Table 1.
Summary of crystallographic data and structure refinement parameters for Li₂₃CuW₁₀O₄₀Cl₅

Table 2.
Atomic coordinates and equivalent isotropic displacement parameters of Li₂₃CuW₁₀O₄₀Cl₅

Table 2.
Atomic coordinates and equivalent isotropic displacement parameters of Li₂₃CuW₁₀O₄₀Cl₅

Table 3.
Selected bond lengths and atomic BVS for Li₂₃CuW₁₀O₄₀Cl₅

Table 3.
Selected bond lengths and atomic BVS for Li₂₃CuW₁₀O₄₀Cl₅