Materials Data on Ta24Cu13O72 by Materials Project

Abstract

Ta24Cu13O72 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the fifth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the sixth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.06 Å. There are nine inequivalent Cu sites. In the first 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 1.99–2.03 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.00 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.99 Å. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.02 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.01 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta and one Cu atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ta and one Cu atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom.