DOI: 10.17188/1695088
title: Materials Data on V30Cu34O95 by Materials Project

description: V30Cu34O95 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.27 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.26 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.73–2.26 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.27 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.73–2.26 Å. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.97–2.02 Å. In the fourth Cu site, Cu is bonded to four O atoms to form corner-sharing CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the fifth Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the sixth Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the seventh Cu site, Cu is bonded to four O atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one V and two Cu atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two Cu atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one V and two Cu atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one V and two Cu atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one V and two Cu atoms. In the sixth O site, O is bonded to six equivalent V atoms to form edge-sharing OV6 octahedra. In the seventh O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the eighth O site, O is bonded to six V atoms to form edge-sharing OV6 octahedra. In the ninth O site, O is bonded to two equivalent V and two Cu atoms to form OV2Cu2 tetrahedra that share corners with three equivalent OV2Cu2 tetrahedra, an edgeedge with one OV6 octahedra, and edges with two equivalent OV2Cu2 tetrahedra. In the tenth O site, O is bonded in a trigonal planar geometry to two equivalent V and one Cu atom. In the eleventh O site, O is bonded to two equivalent V and two Cu atoms to form OV2Cu2 tetrahedra that share corners with three equivalent OV2Cu2 tetrahedra, an edgeedge with one OV6 octahedra, and edges with two equivalent OV2Cu2 tetrahedra. In the twelfth O site, O is bonded to two equivalent V and two Cu atoms to form OV2Cu2 tetrahedra that share corners with three equivalent OV2Cu2 tetrahedra, an edgeedge with one OV6 octahedra, and edges with two equivalent OV2Cu2 tetrahedra. In the thirteenth O site, O is bonded to two equivalent V and two Cu atoms to form OV2Cu2 tetrahedra that share corners with three equivalent OV2Cu2 tetrahedra, an edgeedge with one OV6 octahedra, and edges with two equivalent OV2Cu2 tetrahedra. In the fourteenth O site, O is bonded in a trigonal planar geometry to two equivalent V and one Cu atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two V and one Cu atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two V and one Cu atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to two V and one Cu atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two V and one Cu atom.