Materials Data on CaAsWO5 by Materials Project

Abstract

CaWAsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two CaO5 trigonal bipyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.90 Å. In the second As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.90 Å. In the third As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.91 Å. In the fourth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.91 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two W3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one W3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two W3+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two W3+ atoms. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to two W3+ atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to two W3+ atoms.