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Title: Materials Data on CaTi2MnO6 by Materials Project

Abstract

CaTi2MnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.18 Å) and two longer (2.47 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalentmore » Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ti4+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Ti4+, and one Mn2+ atom to form distorted corner-sharing OCaTi2Mn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1194928
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; CaTi2MnO6; Ca-Mn-O-Ti
OSTI Identifier:
1747285
DOI:
https://doi.org/10.17188/1747285

Citation Formats

The Materials Project. Materials Data on CaTi2MnO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747285.
The Materials Project. Materials Data on CaTi2MnO6 by Materials Project. United States. doi:https://doi.org/10.17188/1747285
The Materials Project. 2020. "Materials Data on CaTi2MnO6 by Materials Project". United States. doi:https://doi.org/10.17188/1747285. https://www.osti.gov/servlets/purl/1747285. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747285,
title = {Materials Data on CaTi2MnO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaTi2MnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.18 Å) and two longer (2.47 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Ti4+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Ti4+, and one Mn2+ atom to form distorted corner-sharing OCaTi2Mn tetrahedra.},
doi = {10.17188/1747285},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}