DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaTmMn2O6 by Materials Project

Abstract

CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms to form distorted OTm2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+more » atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1227160
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; CaTmMn2O6; Ca-Mn-O-Tm
OSTI Identifier:
1744718
DOI:
https://doi.org/10.17188/1744718

Citation Formats

The Materials Project. Materials Data on CaTmMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744718.
The Materials Project. Materials Data on CaTmMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1744718
The Materials Project. 2020. "Materials Data on CaTmMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1744718. https://www.osti.gov/servlets/purl/1744718. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744718,
title = {Materials Data on CaTmMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms to form distorted OTm2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms.},
doi = {10.17188/1744718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}