Materials Data on AgBi(PS3)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269348· OSTI ID:1269348

AgBi(PS3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgBi(PS3)2 sheet oriented in the (0, 1, -1) direction. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.78 Å. Bi1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–3.14 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 one shorter (2.01 Å) and two longer (2.06 Å) P–S bond lengths. 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 2.02–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one Bi1+, and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to 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 distorted trigonal non-coplanar geometry to one Ag1+, one Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ag1+, one Bi1+, 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: 1269348
• Report Number(s): mp-556434
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Bi-P-S
AgBi(PS3)2
crystal structure