Materials Data on Co7CuAs4(HO5)4 by Materials Project

Abstract

Co7CuAs4(HO5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.26 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, corners with three CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.29 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.02–2.11 Å. In the fourth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.01–2.09 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Cu–O bond distances ranging from 1.98–2.08 Å. There are four 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, corners with two CoO5 trigonal bipyramids, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.73 Å) and one longer (1.74 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 four CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–65°. There is one shorter (1.72 Å) and three longer (1.73 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, a cornercorner with one CuO5 trigonal bipyramid, and corners with three CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and corners with three CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Co2+, one Cu2+, 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 trigonal planar geometry to two Co2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one Cu2+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom.