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Title: Materials Data on Ti4Mn2O by Materials Project

Abstract

Ti4Mn2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 3.14 Å. There are two shorter (2.72 Å) and two longer (3.13 Å) Ti–Mn bond lengths. Both Ti–O bond lengths are 2.20 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 2.76 Å. All Ti–Mn bond lengths are 3.13 Å. Both Ti–O bond lengths are 2.20 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to nine Ti and three equivalent Mn atoms. All Ti–Ti bond lengths are 2.90 Å. All Ti–Mn bond lengths are 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Ti and three equivalent Mn atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, edges with six equivalent OTi6 octahedra, and faces with ten MnTi9Mn3 cuboctahedra. All Mn–Mnmore » bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with six MnTi9Mn3 cuboctahedra, corners with three equivalent OTi6 octahedra, faces with seven MnTi9Mn3 cuboctahedra, and faces with three equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Mn bond lengths are 2.99 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, corners with six equivalent OTi6 octahedra, edges with six equivalent MnTi9Mn3 cuboctahedra, and faces with three equivalent MnTi6Mn6 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–35°.« less

Publication Date:
Other Number(s):
mp-1217173
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; Ti4Mn2O; Mn-O-Ti
OSTI Identifier:
1729518
DOI:
https://doi.org/10.17188/1729518

Citation Formats

The Materials Project. Materials Data on Ti4Mn2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729518.
The Materials Project. Materials Data on Ti4Mn2O by Materials Project. United States. doi:https://doi.org/10.17188/1729518
The Materials Project. 2020. "Materials Data on Ti4Mn2O by Materials Project". United States. doi:https://doi.org/10.17188/1729518. https://www.osti.gov/servlets/purl/1729518. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729518,
title = {Materials Data on Ti4Mn2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4Mn2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 3.14 Å. There are two shorter (2.72 Å) and two longer (3.13 Å) Ti–Mn bond lengths. Both Ti–O bond lengths are 2.20 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to two equivalent Ti, four Mn, and two equivalent O atoms. Both Ti–Ti bond lengths are 2.76 Å. All Ti–Mn bond lengths are 3.13 Å. Both Ti–O bond lengths are 2.20 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to nine Ti and three equivalent Mn atoms. All Ti–Ti bond lengths are 2.90 Å. All Ti–Mn bond lengths are 2.59 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Ti and three equivalent Mn atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, edges with six equivalent OTi6 octahedra, and faces with ten MnTi9Mn3 cuboctahedra. All Mn–Mn bond lengths are 2.62 Å. In the second Mn site, Mn is bonded to six Ti and six Mn atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with six MnTi9Mn3 cuboctahedra, corners with three equivalent OTi6 octahedra, faces with seven MnTi9Mn3 cuboctahedra, and faces with three equivalent OTi6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Mn–Mn bond lengths are 2.99 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with three equivalent MnTi6Mn6 cuboctahedra, corners with six equivalent OTi6 octahedra, edges with six equivalent MnTi9Mn3 cuboctahedra, and faces with three equivalent MnTi6Mn6 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–35°.},
doi = {10.17188/1729518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}