DOI: 10.17188/1284162
title: Materials Data on Cd18Sn19O56 by Materials Project

description: Cd18Sn19O56 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Cd–O bond distances ranging from 2.13–2.33 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with four CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.40 Å. In the third Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cd–O bond distances ranging from 2.11–2.40 Å. In the fourth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with eleven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Cd–O bond distances ranging from 2.18–2.35 Å. In the fifth Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six CdO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. In the sixth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Cd–O bond distances ranging from 2.12–2.32 Å. In the seventh Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Cd–O bond distances ranging from 2.11–2.42 Å. In the eighth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. In the ninth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Cd–O bond distances ranging from 2.11–2.40 Å. In the tenth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Cd–O bond distances ranging from 2.13–2.32 Å. In the eleventh Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six CdO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.43 Å. In the twelfth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Cd–O bond distances ranging from 2.13–2.31 Å. In the thirteenth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cd–O bond distances ranging from 2.11–2.40 Å. In the fourteenth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.37 Å. In the fifteenth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Cd–O bond distances ranging from 2.12–2.32 Å. In the sixteenth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with five CdO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.47 Å. In the seventeenth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with three CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cd–O bond distances ranging from 2.11–2.41 Å. In the eighteenth Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–72°. There are a spread of Cd–O bond distances ranging from 2.11–2.45 Å. There are nineteen inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with three CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.23 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with three CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.25 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with three CdO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.21 Å. In the fifth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.18 Å. In the sixth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with three equivalent CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.26 Å. In the seventh Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two CdO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.96–2.43 Å. In the eighth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the ninth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.11–2.17 Å. In the tenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. In the eleventh Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two CdO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.96–2.41 Å. In the twelfth Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two CdO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.42 Å. In the thirteenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the fourteenth Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two CdO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.97–2.42 Å. In the fifteenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. In the sixteenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.11–2.17 Å. In the seventeenth Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with six CdO4 tetrahedra, edges with two CdO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.98–2.40 Å. In the eighteenth Sn site, Sn is bonded to six O atoms to form distorted SnO6 octahedra that share corners with three equivalent CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.96–2.39 Å. In the nineteenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five CdO4 tetrahedra, edges with two equivalent CdO6 octahedra, and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 1.99–2.21 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Sn atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fifth O site, O is bonded to one Cd and three Sn atoms to form a mixture of edge and corner-sharing OCdSn3 tetrahedra. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Sn atoms. In the seventh O site, O is bonded to one Cd and three Sn atoms to form edge-sharing OCdSn3 tetrahedra. In the eighth O site, O is bonded to two Cd and two Sn atoms to form distorted corner-sharing OCd2Sn2 trigonal pyramids. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Cd and two Sn atoms. In the tenth O site, O is bonded to one Cd and three Sn atoms to form a mixture of edge and corner-sharing OCdSn3 tetrahedra. In the eleventh O site, O is bonded to one Cd and three Sn atoms to form a mixture of edge and corner-sharing OCdSn3 tetrahedra. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Cd and two Sn atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Cd and two Sn atoms. In the fourteenth O site, O is bonded to two Cd and two Sn atoms to form a mixture of edge and corner-sharing OCd2Sn2 tetrahedra. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to two Cd and one Sn atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Sn atom. In the seventeenth O site, O is bonded to two Cd and two Sn atoms to form a mixture of edge and corner-sharing OCd2Sn2 tetrahedra. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometr