Materials Data on La4Cd4In2S13 by Materials Project

Abstract

La4Cd4In2S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.19 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.05 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.20 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cd–S bond distances ranging from 2.62–3.03 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.84 Å. In the third Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–S bond distances ranging from 2.65–2.83 Å. In the fourth Cd2+ site, Cd2+ is bonded to six S2- atoms to form distorted CdS6 octahedra that share corners with two equivalent InS6 octahedra, an edgeedge with one InS6 octahedra, and edges with four CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cd–S bond distances ranging from 2.60–3.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four CdS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–78°. There are a spread of In–S bond distances ranging from 2.49–2.53 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent CdS6 octahedra, edges with two equivalent InS6 octahedra, and edges with six CdS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.57 Å) and four longer (2.74 Å) In–S bond lengths. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In square pyramids that share corners with three SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with six SLa4In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with two SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent La3+, two equivalent Cd2+, and one In3+ atom to form distorted SLa2Cd2In trigonal bipyramids that share corners with four SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa2Cd2In trigonal bipyramids, edges with four equivalent SLaCd3In2 octahedra, edges with two SLa2Cd3 square pyramids, and edges with three SLa2Cd2In trigonal bipyramids. In the third S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, a cornercorner with one SCd2In2 tetrahedra, corners with five SLa4In trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with six SLa2Cd2In square pyramids, and edges with three SLa3Cd2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, corners with eight SLa4In trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4Cd trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–51°. In the fifth S2- site, S2- is bonded to three La3+ and two equivalent Cd2+ atoms to form distorted SLa3Cd2 trigonal bipyramids that share corners with three SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with eight SLa3Cd2 trigonal bipyramids, an edgeedge with one SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the sixth S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SCd2In2 tetrahedra, corners with nine SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with five SLa2Cd2In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one La3+, three Cd2+, and two equivalent In3+ atoms to form distorted SLaCd3In2 octahedra that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd3 square pyramids, a cornercorner with one SCd2In2 tetrahedra, corners with three SLa3Cd2 trigonal bipyramids, edges with three equivalent SLaCd3In2 octahedra, edges with two equivalent SLa2Cd3 square pyramids, and edges with seven SLa2Cd2In trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with eight SLa4Cd trigonal bipyramids, an edgeedge with one SLa2Cd2In square pyramid, edges with six SLa4In trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the ninth S2- site, S2- is bonded to two Cd2+ and two equivalent In3+ atoms to form SCd2In2 tetrahedra that share corners with two SLaCd3In2 octahedra, corners with six SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, and corners with six SLa4In trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with three SLa2Cd3 square pyramids, corners with six SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, an edgeedge with one SLa2Cd3 square pyramid, and edges with nine SLa4In trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent La3+ and three Cd2+ atoms to form SLa2Cd3 square pyramids that share corners with two equivalent SLaCd3In2 octahedra, corners with two equivalent SLa2Cd2In square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with five SLa4Cd trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with three SLa2Cd2In square pyramids, and edges with four SLa4Cd trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the twelfth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In trigonal bipyramids that share corners with two equivalent SLa2Cd3 square pyramids, corners with two equivalent SCd2In2 tetrahedra, corners with ten SLa4In trigonal bipyramids, an edgeedge with one SLa2Cd3 square pyramid, edges with six SLa4Cd trigonal bipyramids, and a faceface with one SLa4In trigonal bipyramid. In the thirteenth S2- site, S2- is bonded to four La3+ and one Cd2+ atom to form distorted SLa4Cd trigonal bipyramids that share corners with five SLa2Cd2In square pyramids, corners with four SLa4In trigonal bipyramids, edges with two equivalent SLaCd3In2 octahedra, edges with two SLa2Cd2In square pyramids, and edges with eight SLa4In trigonal bipyramids.