Materials Data on Ti2Al2CrCuS8 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705657· OSTI ID:1705657

Ti2CrCuAl2S8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent TiS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent AlS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.36–2.58 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CrS6 octahedra, corners with three equivalent AlS6 octahedra, and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cu–S bond distances ranging from 2.22–2.27 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent CrS6 octahedra, corners with three equivalent AlS6 octahedra, and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Al–S bond distances ranging from 2.28–2.30 Å. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.39–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti3+, one Cr3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti3+, one Cu1+, and one Al3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ti3+, one Cr3+, one Cu1+, and one Al3+ atom. In the fourth S2- site, S2- is bonded to two equivalent Ti3+, one Cr3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing STi2AlCr trigonal pyramids. In the fifth S2- site, S2- is bonded to two equivalent Ti3+ and two Al3+ atoms to form distorted STi2Al2 tetrahedra that share corners with two equivalent STiAl2Cr tetrahedra, a cornercorner with one STi2AlCr trigonal pyramid, edges with two equivalent STiAl2Cr tetrahedra, and an edgeedge with one STi2AlCr trigonal pyramid. In the sixth S2- site, S2- is bonded to one Ti3+, one Cr3+, and two Al3+ atoms to form distorted STiAl2Cr tetrahedra that share corners with two STi2Al2 tetrahedra, a cornercorner with one STi2AlCr trigonal pyramid, edges with two STi2Al2 tetrahedra, and an edgeedge with one STi2AlCr trigonal pyramid.

• 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: 1705657
• Report Number(s): mp-1217237
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cr-Cu-S-Ti
Ti2Al2CrCuS8
crystal structure