Materials Data on Na4V20(CuO4)15 by Materials Project

Abstract

Na4V20(CuO4)15 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.60–2.63 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share faces with eight VO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.63 Å. There are six inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.95 Å) and three longer (1.98 Å) V–O bond length. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.92 Å) and three longer (1.93 Å) V–O bond length. In the third V site, V is bonded to six equivalent O atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All V–O bond lengths are 1.93 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of V–O bond distances ranging from 1.93–1.98 Å. In the fifth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. In the sixth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is two shorter (1.95 Å) and four longer (1.96 Å) V–O bond length. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.95 Å. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.96 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one Cu atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, two V, and one Cu atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two V, and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two V and one Cu atom.