Materials Data on K2Th(PSe3)3 by Materials Project
K2Th(PSe3)3 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 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.95 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.98 Å. Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.01–3.32 Å. There are three 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 2.16–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.22 Å) P–Se bond lengths. In the third 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 2.21–2.26 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Th4+, and one P4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P4+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, 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:
- 1274295
- Report Number(s):
- mp-568203
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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