Materials Data on CaCu4As4(HO13)2 by Materials Project

Abstract

CaCu4As4(HO13)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.16–2.74 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.26 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.77–2.22 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one As atom. In the sixth O site, O is bonded in a distorted water-like geometry to one As and one H atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two equivalent Cu and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Cu and one As atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu, one As, and one H atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cu atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.