Materials Data on KSb(PS3)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269447· OSTI ID:1269447

KSb(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 3.30–3.69 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.18 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.08 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sb3+, and one P4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269447
• Report Number(s): mp-556609
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-P-S-Sb
KSb(PS3)2
crystal structure