Materials Data on Ti3Cr3(SbO8)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300163· OSTI ID:1300163

Ti3Cr3(SbO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–O bond distances ranging from 1.87–2.13 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Sb4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti4+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti4+ and one Cr4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr4+, and one Sb4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one Sb4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Cr4+, and one Sb4+ atom.

• 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: 1300163
• Report Number(s): mp-770891
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-O-Sb-Ti
Ti3Cr3(SbO8)2
crystal structure