DOI: 10.17188/1738306
title: Materials Data on CaCu10Te4(As2O17)2 by Materials Project

description: CaCu10Te4(As2O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.43 Å. There are five inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.23 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four CuO5 square pyramids, corners with two AsO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, an edgeedge with one CaO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.53 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three AsO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.68 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.82–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three CuO5 square pyramids, and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (2.00 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.82–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.20+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.20+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu+2.20+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.20+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu+2.20+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.20+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.20+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.20+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cu+2.20+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu+2.20+, and one Te6+ atom.