Materials Data on Mn3Nb2Cr3O16 by Materials Project

Abstract

Nb2Cr3Mn3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.86–2.08 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Cr+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Cr+5.33+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cr+5.33+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+5.33+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Cr+5.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.33+ and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+, one Cr+5.33+, and one Mn2+ atom.