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Title: Materials Data on CaMn2O4 by Materials Project

Abstract

CaMn2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. There aremore » eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-1004038
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; CaMn2O4; Ca-Mn-O
OSTI Identifier:
1300712
DOI:
10.17188/1300712

Citation Formats

The Materials Project. Materials Data on CaMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300712.
The Materials Project. Materials Data on CaMn2O4 by Materials Project. United States. doi:10.17188/1300712.
The Materials Project. 2020. "Materials Data on CaMn2O4 by Materials Project". United States. doi:10.17188/1300712. https://www.osti.gov/servlets/purl/1300712. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300712,
title = {Materials Data on CaMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms.},
doi = {10.17188/1300712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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