DOI: 10.17188/1263337
title: Materials Data on Ta32Cu17O96 by Materials Project

description: Ta32Cu17O96 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four 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 29–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 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 30–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 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 32–42°. 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 28–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are ten inequivalent Cu sites. In the first 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 second Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Cu–O bond lengths. 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 2.01 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 equivalent O atoms. All Cu–O bond lengths are 2.00 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 2.00 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 square co-planar geometry to four O atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.02 Å) Cu–O bond lengths. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. 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 distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent 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 bent 150 degrees geometry to two equivalent Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two Ta and one Cu atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ta and one Cu atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Cu atom.