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Title: Materials Data on LuPS4 by Materials Project

Abstract

LuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuPS4 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent LuS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Lu–S bond distances ranging from 2.68–2.86 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LuS7 pentagonal bipyramid and edges with three equivalent LuS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Lu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-30287
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LuPS4; Lu-P-S
OSTI Identifier:
1204713
DOI:
https://doi.org/10.17188/1204713

Citation Formats

The Materials Project. Materials Data on LuPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204713.
The Materials Project. Materials Data on LuPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1204713
The Materials Project. 2020. "Materials Data on LuPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1204713. https://www.osti.gov/servlets/purl/1204713. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1204713,
title = {Materials Data on LuPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {LuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuPS4 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent LuS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Lu–S bond distances ranging from 2.68–2.86 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LuS7 pentagonal bipyramid and edges with three equivalent LuS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Lu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom.},
doi = {10.17188/1204713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}