Materials Data on K2VCo6Cu2As5O24 by Materials Project

Abstract

K2VCo6Cu2As5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CoO6 octahedra and corners with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–62°. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with four AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.12–2.21 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.23 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are five inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–62°. There is two shorter (1.73 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–62°. There is two shorter (1.73 Å) and two longer (1.75 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra and corners with two CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Co2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Co2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V5+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Co2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Co2+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom.