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Title: Materials Data on Ca(MnBi)2 by Materials Project

Abstract

Ca(MnBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MnBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MnBi4 tetrahedra. All Ca–Bi bond lengths are 3.29 Å. Mn is bonded to four equivalent Bi atoms to form MnBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MnBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MnBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are three shorter (2.86 Å) and one longer (2.87 Å) Mn–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing BiCa3Mn4 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-29615
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; Ca(MnBi)2; Bi-Ca-Mn
OSTI Identifier:
1204060
DOI:
https://doi.org/10.17188/1204060

Citation Formats

The Materials Project. Materials Data on Ca(MnBi)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204060.
The Materials Project. Materials Data on Ca(MnBi)2 by Materials Project. United States. doi:https://doi.org/10.17188/1204060
The Materials Project. 2017. "Materials Data on Ca(MnBi)2 by Materials Project". United States. doi:https://doi.org/10.17188/1204060. https://www.osti.gov/servlets/purl/1204060. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1204060,
title = {Materials Data on Ca(MnBi)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(MnBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Bi atoms to form CaBi6 octahedra that share corners with twelve equivalent MnBi4 tetrahedra, edges with six equivalent CaBi6 octahedra, and edges with six equivalent MnBi4 tetrahedra. All Ca–Bi bond lengths are 3.29 Å. Mn is bonded to four equivalent Bi atoms to form MnBi4 tetrahedra that share corners with six equivalent CaBi6 octahedra, corners with six equivalent MnBi4 tetrahedra, edges with three equivalent CaBi6 octahedra, and edges with three equivalent MnBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are three shorter (2.86 Å) and one longer (2.87 Å) Mn–Bi bond lengths. Bi is bonded to three equivalent Ca and four equivalent Mn atoms to form a mixture of distorted edge and corner-sharing BiCa3Mn4 pentagonal bipyramids.},
doi = {10.17188/1204060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}