Materials Data on CaSnAsO5 by Materials Project

Abstract

CaSnAsO5 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.12 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.27 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.23 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.24 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two AsO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.27 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of As–O bond distances ranging from 1.71–1.76 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 1.76–1.90 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Sn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate 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 distorted trigonal planar geometry to one Ca2+, one Sn3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+, one Sn3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one Sn3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn3+ atoms.