Materials Data on TiAlCr by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1665573· OSTI ID:1665573

TiAlCr 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, five Cr, and seven Al atoms. There are a spread of Ti–Ti bond distances ranging from 3.05–3.19 Å. There are a spread of Ti–Cr bond distances ranging from 2.86–2.96 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.99 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Al atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.99 Å. There are a spread of Ti–Al bond distances ranging from 2.81–3.01 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Al atoms. There are two shorter (3.05 Å) and one longer (3.08 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.99 Å. There are a spread of Ti–Al bond distances ranging from 2.81–3.01 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cr, and seven Al atoms. Both Ti–Ti bond lengths are 3.05 Å. There are a spread of Ti–Cr bond distances ranging from 2.86–2.96 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.99 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cr, and seven Al atoms. There are one shorter (3.08 Å) and one longer (3.19 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.96 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.99 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, seven Cr, and five Al atoms. The Ti–Ti bond length is 2.95 Å. There are a spread of Ti–Cr bond distances ranging from 2.86–2.99 Å. There are a spread of Ti–Al bond distances ranging from 2.81–3.01 Å. In the seventh Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five Cr, and seven Al atoms. The Ti–Ti bond length is 3.08 Å. There are a spread of Ti–Cr bond distances ranging from 2.86–2.96 Å. There are a spread of Ti–Al bond distances ranging from 2.88–2.99 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti and six Al atoms to form distorted CrTi6Al6 cuboctahedra that share corners with four equivalent AlTi6Al2Cr4 cuboctahedra, corners with fourteen CrTi6Al6 cuboctahedra, edges with six CrTi6Al6 cuboctahedra, faces with four equivalent CrTi6Al2Cr4 cuboctahedra, and faces with fourteen AlTi6Al2Cr4 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.53 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded to six Ti, four Cr, and two equivalent Al atoms to form CrTi6Al2Cr4 cuboctahedra that share corners with eight CrTi6Al6 cuboctahedra, corners with ten AlTi6Al2Cr4 cuboctahedra, edges with two equivalent CrTi6Al2Cr4 cuboctahedra, edges with four equivalent AlTi6Al4Cr2 cuboctahedra, faces with eight AlTi6Al2Cr4 cuboctahedra, and faces with ten CrTi6Al6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.29–2.69 Å. Both Cr–Al bond lengths are 2.52 Å. In the third Cr site, Cr is bonded to six Ti, four equivalent Cr, and two equivalent Al atoms to form CrTi6Al2Cr4 cuboctahedra that share corners with six CrTi6Al6 cuboctahedra, corners with twelve AlTi6Al2Cr4 cuboctahedra, edges with six CrTi6Al6 cuboctahedra, faces with eight equivalent CrTi6Al2Cr4 cuboctahedra, and faces with ten AlTi6Al2Cr4 cuboctahedra. Both Cr–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti, four Cr, and two equivalent Al atoms to form AlTi6Al2Cr4 cuboctahedra that share corners with four equivalent AlTi6Al4Cr2 cuboctahedra, corners with eight CrTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al2Cr4 cuboctahedra, faces with eight AlTi6Al2Cr4 cuboctahedra, and faces with twelve CrTi6Al6 cuboctahedra. Both Al–Al bond lengths are 2.61 Å. In the second Al site, Al is bonded to six Ti, two equivalent Cr, and four Al atoms to form distorted AlTi6Al4Cr2 cuboctahedra that share corners with eight AlTi6Al2Cr4 cuboctahedra, corners with ten CrTi6Al2Cr4 cuboctahedra, edges with two equivalent AlTi6Al4Cr2 cuboctahedra, edges with four equivalent CrTi6Al2Cr4 cuboctahedra, faces with eight CrTi6Al6 cuboctahedra, and faces with ten AlTi6Al2Cr4 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.54 Å) Al–Al bond lengths.

• 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: 1665573
• Report Number(s): mp-1217088
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cr-Ti
TiAlCr
crystal structure