Materials Data on Tb3In5S12 by Materials Project

Abstract

Tb3In5S12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.05 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–2.99 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with three InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.55–2.87 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, a cornercorner with one TbS7 pentagonal bipyramid, edges with four equivalent InS6 octahedra, and edges with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with four InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent TbS7 pentagonal bipyramids, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.57–2.76 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with five InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–74°. There are a spread of In–S bond distances ranging from 2.49–2.51 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Tb3+ and two equivalent In3+ atoms to form distorted STb2In2 trigonal pyramids that share corners with three STb3In2 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with seven STb2In2 trigonal pyramids, edges with three STb2In3 square pyramids, and edges with two equivalent STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with seven STb3In2 square pyramids, corners with seven STb2In2 trigonal pyramids, an edgeedge with one STb3In2 square pyramid, and edges with two equivalent SIn4 trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Tb3+ and one In3+ atom to form distorted STb3In trigonal pyramids that share a cornercorner with one STb3In2 square pyramid, corners with four equivalent STb5 trigonal bipyramids, corners with eight STb2In2 trigonal pyramids, edges with two equivalent STb3In2 square pyramids, an edgeedge with one STb5 trigonal bipyramid, and edges with two equivalent STb3In trigonal pyramids. In the fourth S2- site, S2- is bonded to one Tb3+ and three In3+ atoms to form distorted STbIn3 trigonal pyramids that share corners with four STb3In2 square pyramids, a cornercorner with one STb2In2 tetrahedra, a cornercorner with one STb5 trigonal bipyramid, corners with two equivalent STbIn3 trigonal pyramids, and edges with three STb2In3 square pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tb3+ and two In3+ atoms to form distorted STb2In2 tetrahedra that share corners with two equivalent STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three STb2In2 trigonal pyramids, an edgeedge with one STb2In3 square pyramid, and an edgeedge with one STb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded to three Tb3+ and two equivalent In3+ atoms to form distorted STb3In2 square pyramids that share corners with two equivalent STb2In3 square pyramids, corners with eight STb2In2 trigonal pyramids, edges with three STb3In2 square pyramids, edges with two equivalent STb5 trigonal bipyramids, and edges with three SIn4 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent In3+ atoms. In the tenth S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with five STb3In trigonal pyramids, edges with three STb3In2 square pyramids, an edgeedge with one STb2In2 tetrahedra, edges with two equivalent STb5 trigonal bipyramids, and edges with three STb2In2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three SIn4 trigonal pyramids, edges with four STb2In3 square pyramids, an edgeedge with one STb2In2 tetrahedra, an edgeedge with one STb5 trigonal bipyramid, and edges with three STb2In2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb3In2 square pyramids, corners with two equivalent STb5 trigonal bipyramids, corners with four STb2In2 trigonal pyramids, edges with five STb3In2 square pyramids, and edges with three STb2In2 trigonal pyramids.