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Title: Materials Data on CaMn2S5 by Materials Project

Abstract

CaMn2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.07 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.18–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.19–2.35 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form amore » mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.37 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom.« less

Publication Date:
Other Number(s):
mvc-14455
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; CaMn2S5; Ca-Mn-S
OSTI Identifier:
1319143
DOI:
https://doi.org/10.17188/1319143

Citation Formats

The Materials Project. Materials Data on CaMn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319143.
The Materials Project. Materials Data on CaMn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1319143
The Materials Project. 2020. "Materials Data on CaMn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1319143. https://www.osti.gov/servlets/purl/1319143. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1319143,
title = {Materials Data on CaMn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.07 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.18–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.19–2.35 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.37 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom.},
doi = {10.17188/1319143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}