Flux Growth of Tungsten Oxychloride Li23CuW10O40Cl5

Shufang LI; Shuang ZHAO; Manrong LI

doi:10.15541/jim20190598

Journals >Journal of Inorganic Materials >Volume 35 >Issue 7 >Page 834 > Article

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

Flux Growth of Tungsten Oxychloride Li₂₃CuW₁₀O₄₀Cl₅

Shufang LI, Shuang ZHAO, and Manrong LI^*

Author Affiliations

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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DOI: 10.15541/jim20190598 Cite this Article

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

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

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

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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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 1.

Summary of crystallographic data and structure refinement parameters for Li₂₃CuW₁₀O₄₀Cl₅

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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 2.

Atomic coordinates and equivalent isotropic displacement parameters of Li₂₃CuW₁₀O₄₀Cl₅

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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