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Title: Materials Data on CaTb3Mn4O12 by Materials Project

Abstract

CaTb3Mn4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.71 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.68 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Mn–O bondmore » distances ranging from 1.94–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OTb2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted OTb2Mn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227131
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaTb3Mn4O12; Ca-Mn-O-Tb
OSTI Identifier:
1681014
DOI:
https://doi.org/10.17188/1681014

Citation Formats

The Materials Project. Materials Data on CaTb3Mn4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681014.
The Materials Project. Materials Data on CaTb3Mn4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1681014
The Materials Project. 2020. "Materials Data on CaTb3Mn4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1681014. https://www.osti.gov/servlets/purl/1681014. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681014,
title = {Materials Data on CaTb3Mn4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTb3Mn4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. There are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.71 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.68 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted OCaTbMn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OTb2Mn2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tb3+ and two equivalent Mn+3.25+ atoms to form distorted OTb2Mn2 tetrahedra that share corners with two equivalent OCaTbMn2 tetrahedra and corners with two equivalent OTb2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Tb3+, and two Mn+3.25+ atoms.},
doi = {10.17188/1681014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}