DOI: 10.17188/1322001
title: Materials Data on Ta2ZnCuO7 by Materials Project

description: Ta2CuZnO7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one TaO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.83–1.92 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share a cornercorner with one TaO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.84–1.88 Å. In the third Ta5+ site, Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one TaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ta–O bond distances ranging from 1.80–1.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five TaO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six TaO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+, one Cu2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu2+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu2+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu2+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.