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Title: Materials Data on Ca3TbMn4O12 by Materials Project

Abstract

Ca3TbMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There aremore » a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227679
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; Ca3TbMn4O12; Ca-Mn-O-Tb
OSTI Identifier:
1681740
DOI:
https://doi.org/10.17188/1681740

Citation Formats

The Materials Project. Materials Data on Ca3TbMn4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681740.
The Materials Project. Materials Data on Ca3TbMn4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1681740
The Materials Project. 2020. "Materials Data on Ca3TbMn4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1681740. https://www.osti.gov/servlets/purl/1681740. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681740,
title = {Materials Data on Ca3TbMn4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3TbMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.72 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Tb3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Tb3+, and two equivalent Mn+3.75+ atoms to form distorted corner-sharing OCaTbMn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.},
doi = {10.17188/1681740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}