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Title: Materials Data on TiMnCr by Materials Project

Abstract

TiCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are three shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the fourth Timore » site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. The Ti–Ti bond length is 2.91 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. Both Ti–Ti bond lengths are 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with four equivalent CrTi6Mn2Cr4 cuboctahedra, corners with eight MnTi6Cr6 cuboctahedra, edges with six equivalent CrTi6Mn4Cr2 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with twelve MnTi6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Mn bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Mn atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with eight CrTi6Mn4Cr2 cuboctahedra, corners with ten MnTi6Mn4Cr2 cuboctahedra, edges with two equivalent CrTi6Mn2Cr4 cuboctahedra, edges with four equivalent MnTi6Mn4Cr2 cuboctahedra, faces with eight MnTi6Cr6 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are one shorter (2.35 Å) and one longer (2.46 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti and six Cr atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with four equivalent CrTi6Mn4Cr2 cuboctahedra, corners with fourteen MnTi6Cr6 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with four equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with fourteen CrTi6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with eight MnTi6Cr6 cuboctahedra, corners with ten CrTi6Mn4Cr2 cuboctahedra, edges with two equivalent MnTi6Mn4Cr2 cuboctahedra, edges with four equivalent CrTi6Mn2Cr4 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with ten MnTi6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti, two equivalent Cr, and four equivalent Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with six MnTi6Cr6 cuboctahedra, corners with twelve CrTi6Mn4Cr2 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with eight equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216946
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; TiMnCr; Cr-Mn-Ti
OSTI Identifier:
1758396
DOI:
https://doi.org/10.17188/1758396

Citation Formats

The Materials Project. Materials Data on TiMnCr by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758396.
The Materials Project. Materials Data on TiMnCr by Materials Project. United States. doi:https://doi.org/10.17188/1758396
The Materials Project. 2020. "Materials Data on TiMnCr by Materials Project". United States. doi:https://doi.org/10.17188/1758396. https://www.osti.gov/servlets/purl/1758396. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758396,
title = {Materials Data on TiMnCr by Materials Project},
author = {The Materials Project},
abstractNote = {TiCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are three shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. All Ti–Ti bond lengths are 2.94 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. The Ti–Ti bond length is 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. There are two shorter (2.94 Å) and one longer (2.97 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Ti, five Cr, and seven Mn atoms. The Ti–Ti bond length is 2.91 Å. There are three shorter (2.81 Å) and two longer (2.82 Å) Ti–Cr bond lengths. There are five shorter (2.81 Å) and two longer (2.82 Å) Ti–Mn bond lengths. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Mn atoms. Both Ti–Ti bond lengths are 2.94 Å. There are a spread of Ti–Cr bond distances ranging from 2.82–2.84 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.82 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted CrTi6Mn4Cr2 cuboctahedra that share corners with four equivalent CrTi6Mn2Cr4 cuboctahedra, corners with eight MnTi6Cr6 cuboctahedra, edges with six equivalent CrTi6Mn4Cr2 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with twelve MnTi6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.46 Å. There are a spread of Cr–Mn bond distances ranging from 2.39–2.45 Å. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Mn atoms to form distorted CrTi6Mn2Cr4 cuboctahedra that share corners with eight CrTi6Mn4Cr2 cuboctahedra, corners with ten MnTi6Mn4Cr2 cuboctahedra, edges with two equivalent CrTi6Mn2Cr4 cuboctahedra, edges with four equivalent MnTi6Mn4Cr2 cuboctahedra, faces with eight MnTi6Cr6 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are one shorter (2.35 Å) and one longer (2.46 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti and six Cr atoms to form distorted MnTi6Cr6 cuboctahedra that share corners with four equivalent CrTi6Mn4Cr2 cuboctahedra, corners with fourteen MnTi6Cr6 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with four equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with fourteen CrTi6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Ti, two equivalent Cr, and four Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with eight MnTi6Cr6 cuboctahedra, corners with ten CrTi6Mn4Cr2 cuboctahedra, edges with two equivalent MnTi6Mn4Cr2 cuboctahedra, edges with four equivalent CrTi6Mn2Cr4 cuboctahedra, faces with eight CrTi6Mn4Cr2 cuboctahedra, and faces with ten MnTi6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.32–2.49 Å. In the third Mn site, Mn is bonded to six Ti, two equivalent Cr, and four equivalent Mn atoms to form distorted MnTi6Mn4Cr2 cuboctahedra that share corners with six MnTi6Cr6 cuboctahedra, corners with twelve CrTi6Mn4Cr2 cuboctahedra, edges with six MnTi6Cr6 cuboctahedra, faces with eight equivalent MnTi6Mn4Cr2 cuboctahedra, and faces with ten CrTi6Mn4Cr2 cuboctahedra.},
doi = {10.17188/1758396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}