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Title: Materials Data on ScPS4 by Materials Project

Abstract

ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-6999
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; ScPS4; P-S-Sc
OSTI Identifier:
1285563
DOI:
https://doi.org/10.17188/1285563

Citation Formats

The Materials Project. Materials Data on ScPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285563.
The Materials Project. Materials Data on ScPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1285563
The Materials Project. 2020. "Materials Data on ScPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1285563. https://www.osti.gov/servlets/purl/1285563. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1285563,
title = {Materials Data on ScPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.},
doi = {10.17188/1285563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}