Materials Data on Ba2Cu7(AsO4)6 by Materials Project

Abstract

Ba2Cu7(AsO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. There are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Cu–O bond length. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom.