Materials Data on Ca(SnO2)2 by Materials Project

Abstract

Ca(SnO2)2 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 eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second 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 2.32–3.01 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 2.32–3.03 Å. In the fourth 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 2.32–3.03 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids.