Materials Data on K3Bi3(PS4)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1741840· OSTI ID:1741840

K3Bi3(PS4)4 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.86 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.37 Å. In the third K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All K–S bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Bi3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, 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: 1741840
• Report Number(s): mp-1203444
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-K-P-S
K3Bi3(PS4)4
crystal structure