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Title: Materials Data on Ca2TiMnO6 by Materials Project

Abstract

Ca2TiMnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.68 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1080507
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; Ca2TiMnO6; Ca-Mn-O-Ti
OSTI Identifier:
1734264
DOI:
https://doi.org/10.17188/1734264

Citation Formats

The Materials Project. Materials Data on Ca2TiMnO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734264.
The Materials Project. Materials Data on Ca2TiMnO6 by Materials Project. United States. doi:https://doi.org/10.17188/1734264
The Materials Project. 2020. "Materials Data on Ca2TiMnO6 by Materials Project". United States. doi:https://doi.org/10.17188/1734264. https://www.osti.gov/servlets/purl/1734264. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734264,
title = {Materials Data on Ca2TiMnO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2TiMnO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.68 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Mn4+ atom.},
doi = {10.17188/1734264},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}