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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCuAsHO5 by Materials Project

CaCuAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.51 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCu4As4(HO13)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuAs2(H2O5)2 by Materials Project

Ca2CuAs2(H2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent CaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom.

36 MATERIALS SCIENCE↗