Materials Data on KBi(PS3)2 by Materials Project
KBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.69 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ 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:
- 1269840
- Report Number(s):
- mp-557437
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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