Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations

被引：3

作者：

Cigler, Andrew ^{[1
]}

Kaduk, James A. ^{[1
]}

机构：

[1] North Cent Coll, Dept Chem, 131 S Loomis St, Naperville, IL 60540 USA

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2019年 / 75卷

关键词：

powder diffraction; density functional theory; citrate; lithium; potassium; HYDROGEN CITRATE; DENSITY;

D O I：

10.1107/S2056989019002809

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The crystal structure of poly[mu-citrato-dilithium(I)potassium(I)], [Li2K(C6H5O7)](n), has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K+ cation through the hydroxyl group, the central carboxylate, and the terminal carboxylate. The KO7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetrahedral Li ion, and are bridged by edge-sharing pairs of the second tetrahedral Li ion, forming layers parallel to the ac plane.

引用

页码：410 / +

页数：13

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