Materials Data on YbCrTeO6 by Materials Project

YbCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six CrO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Yb–O bond distances ranging from 2.36–2.39 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six CrO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Yb–O bond distances ranging from 2.36–2.39 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six YbO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is four shorter (1.94 Å) and two longer (1.99 Å) Te–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cr5+, and one Te4+ atom.