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Title: Materials Data on Ti2Ag2P2S11 by Materials Project

Abstract

Ti2Ag2P2S11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ti2Ag2P2S11 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one TiS7 pentagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.32–2.65 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.87 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7more » pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623058
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; Ti2Ag2P2S11; Ag-P-S-Ti
OSTI Identifier:
1278177
DOI:
10.17188/1278177

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti2Ag2P2S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278177.
Persson, Kristin, & Project, Materials. Materials Data on Ti2Ag2P2S11 by Materials Project. United States. doi:10.17188/1278177.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti2Ag2P2S11 by Materials Project". United States. doi:10.17188/1278177. https://www.osti.gov/servlets/purl/1278177. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278177,
title = {Materials Data on Ti2Ag2P2S11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti2Ag2P2S11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ti2Ag2P2S11 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one TiS7 pentagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.32–2.65 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.87 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom.},
doi = {10.17188/1278177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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