DOI: 10.17188/1723598
title: Materials Data on Ta8Cr3O24 by Materials Project

description: Ta8Cr3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Ta–O bond distances ranging from 1.89–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with four CrO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Ta–O bond distances ranging from 1.83–2.27 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ta–O bond distances ranging from 1.83–2.26 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ta–O bond distances ranging from 2.00–2.03 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Cr–O bond distances ranging from 2.07–2.09 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Cr–O bond distances ranging from 1.95–2.09 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Cr–O bond distances ranging from 2.00–2.10 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cr+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to one Ta5+ and one Cr+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Ta5+ and one Cr+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cr+2.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr+2.67+ atom.