skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba(LuS2)2 by Materials Project

Abstract

Ba(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.35 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometrymore » to two equivalent Ba2+ and three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-984052
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; Ba(LuS2)2; Ba-Lu-S
OSTI Identifier:
1316548
DOI:
10.17188/1316548

Citation Formats

The Materials Project. Materials Data on Ba(LuS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316548.
The Materials Project. Materials Data on Ba(LuS2)2 by Materials Project. United States. doi:10.17188/1316548.
The Materials Project. 2020. "Materials Data on Ba(LuS2)2 by Materials Project". United States. doi:10.17188/1316548. https://www.osti.gov/servlets/purl/1316548. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316548,
title = {Materials Data on Ba(LuS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.35 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids.},
doi = {10.17188/1316548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: