Materials Data on K3PS4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192822· OSTI ID:1192822

K3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.50 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one P5+ atom to form edge-sharing SK5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ 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: 1192822
• Report Number(s): mp-17989
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-P-S
K3PS4
crystal structure