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Title: Materials Data on AgBi(PS3)2 by Materials Project

Abstract

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 onemore » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556434
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AgBi(PS3)2; Ag-Bi-P-S
OSTI Identifier:
1269348
DOI:
10.17188/1269348

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AgBi(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269348.
Persson, Kristin, & Project, Materials. Materials Data on AgBi(PS3)2 by Materials Project. United States. doi:10.17188/1269348.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AgBi(PS3)2 by Materials Project". United States. doi:10.17188/1269348. https://www.osti.gov/servlets/purl/1269348. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1269348,
title = {Materials Data on AgBi(PS3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1269348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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