Materials Data on TiMnCr by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758396· OSTI ID:1758396

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1758396
• Report Number(s): mp-1216946
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mn-Ti
TiMnCr
crystal structure