Materials Data on K2Hg(PSe3)2 by Materials Project
K2Hg(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Hg2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.66–2.77 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1274731
- Report Number(s):
- mp-568855
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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