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Title: Materials Data on BaNdCuS3 by Materials Project

Abstract

BaNdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.24 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometrymore » to three equivalent Ba2+, two equivalent Nd3+, and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-1191985
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; BaNdCuS3; Ba-Cu-Nd-S
OSTI Identifier:
1662813
DOI:
https://doi.org/10.17188/1662813

Citation Formats

The Materials Project. Materials Data on BaNdCuS3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662813.
The Materials Project. Materials Data on BaNdCuS3 by Materials Project. United States. doi:https://doi.org/10.17188/1662813
The Materials Project. 2019. "Materials Data on BaNdCuS3 by Materials Project". United States. doi:https://doi.org/10.17188/1662813. https://www.osti.gov/servlets/purl/1662813. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1662813,
title = {Materials Data on BaNdCuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.24 Å. Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with two equivalent NdS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent NdS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NdS7 pentagonal bipyramid, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Cu1+ atom.},
doi = {10.17188/1662813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}