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Title: Materials Data on CaTmMn2O6 by Materials Project

Abstract

CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.31–2.64 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. 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.

Authors:
Publication Date:
Other Number(s):
mp-1227152
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; CaTmMn2O6; Ca-Mn-O-Tm
OSTI Identifier:
1749413
DOI:
https://doi.org/10.17188/1749413

Citation Formats

The Materials Project. Materials Data on CaTmMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749413.
The Materials Project. Materials Data on CaTmMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1749413
The Materials Project. 2020. "Materials Data on CaTmMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1749413. https://www.osti.gov/servlets/purl/1749413. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749413,
title = {Materials Data on CaTmMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 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 2.31–2.64 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaTmMn2 tetrahedra. 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 = {10.17188/1749413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}