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Title: Materials Data on Ca3Mn2(IrO6)2 by Materials Project

Abstract

Ca3Mn2(IrO6)2 crystallizes in the triclinic P1 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 2.34–2.56 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 2.31–2.72 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 2.32–2.67 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Ir+4.50+ sites.more » In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.90–2.00 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr tetrahedra.« less

Publication Date:
Other Number(s):
mvc-14930
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; Ca3Mn2(IrO6)2; Ca-Ir-Mn-O
OSTI Identifier:
1319327
DOI:
https://doi.org/10.17188/1319327

Citation Formats

The Materials Project. Materials Data on Ca3Mn2(IrO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319327.
The Materials Project. Materials Data on Ca3Mn2(IrO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1319327
The Materials Project. 2020. "Materials Data on Ca3Mn2(IrO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1319327. https://www.osti.gov/servlets/purl/1319327. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1319327,
title = {Materials Data on Ca3Mn2(IrO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Mn2(IrO6)2 crystallizes in the triclinic P1 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 2.34–2.56 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 2.31–2.72 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 2.32–2.67 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.90–2.00 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Ir–O bond distances ranging from 1.91–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form distorted corner-sharing OCa2MnIr tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mn+4.50+, and one Ir+4.50+ atom to form a mixture of distorted edge and corner-sharing OCa2MnIr tetrahedra.},
doi = {10.17188/1319327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}