Materials Data on VCdNiP2O13 by Materials Project

Abstract

VNiCdP2O13 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two CdO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.76–2.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CdO6 octahedra, corners with two equivalent VO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 30–61°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CdO6 octahedra, corners with two equivalent VO6 octahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one V, one Cd, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one V, one Cd, and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent V atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom.