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Title: Materials Data on Ca3Mn by Materials Project

Abstract

Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mn4 tetrahedra. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Mn bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

Publication Date:
Other Number(s):
mp-1183485
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; Ca3Mn; Ca-Mn
OSTI Identifier:
1756950
DOI:
https://doi.org/10.17188/1756950

Citation Formats

The Materials Project. Materials Data on Ca3Mn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1756950.
The Materials Project. Materials Data on Ca3Mn by Materials Project. United States. doi:https://doi.org/10.17188/1756950
The Materials Project. 2020. "Materials Data on Ca3Mn by Materials Project". United States. doi:https://doi.org/10.17188/1756950. https://www.osti.gov/servlets/purl/1756950. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1756950,
title = {Materials Data on Ca3Mn by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Mn is alpha bismuth trifluoride structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing CaCa4Mn4 tetrahedra. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are one shorter (3.45 Å) and three longer (3.47 Å) Ca–Mn bond lengths. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.},
doi = {10.17188/1756950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}