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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4In5S13 by Materials Project

La4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.11 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 2.91–3.18 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of In–S bond distances ranging from 2.63–2.76 Å. In the third In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.48 Å) and four longer (2.83 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two La3+ and two equivalent In+2.80+ atoms to form distorted SLa2In2 tetrahedra that share corners with two equivalent SLa4In square pyramids, corners with six SLa2In2 tetrahedra, a cornercorner with one SLaIn3 trigonal pyramid, edges with two equivalent SLa4In square pyramids, and edges with two equivalent SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to four La3+ and one In+2.80+ atom to form distorted SLa4In trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, corners with three equivalent SLa2In2 tetrahedra, edges with two equivalent SLa4In square pyramids, edges with three SLa2In2 tetrahedra, edges with two equivalent SLa4In trigonal bipyramids, and edges with two equivalent SLaIn3 trigonal pyramids. In the third S2- site, S2- is bonded to four La3+ and one In+2.80+ atom to form distorted SLa4In square pyramids that share corners with five SLa2In2 tetrahedra, corners with four equivalent SLa4In trigonal bipyramids, corners with two equivalent SLaIn3 trigonal pyramids, edges with two equivalent SLa4In square pyramids, edges with three SLa2In2 tetrahedra, and edges with two equivalent SLa4In trigonal bipyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fifth S2- site, S2- is bonded to two equivalent La3+ and two In+2.80+ atoms to form distorted SLa2In2 tetrahedra that share corners with three equivalent SLa4In square pyramids, corners with six SLa2In2 tetrahedra, corners with three equivalent SLa4In trigonal bipyramids, corners with two equivalent SLaIn3 trigonal pyramids, an edgeedge with one SLa4In square pyramid, and an edgeedge with one SLa4In trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to one La3+ and three In+2.80+ atoms to form distorted SLaIn3 trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with three SLa2In2 tetrahedra, corners with three equivalent SLaIn3 trigonal pyramids, and edges with two equivalent SLa4In trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InS6 by Materials Project

La3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three 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 2.98–3.05 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 2.93–3.22 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.87–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form distorted InS4 tetrahedra that share corners with two equivalent LaS7 pentagonal bipyramids. There are two shorter (2.47 Å) and two longer (2.52 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, edges with four equivalent SLa4In square pyramids, and edges with three SLa5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share a cornercorner with one SLa4In square pyramid, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa3In trigonal pyramids, edges with two equivalent SLa4In square pyramids, and edges with five SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, a cornercorner with one SLa3In2 trigonal bipyramid, corners with two equivalent SLa3In trigonal pyramids, an edgeedge with one SLa4In square pyramid, edges with four SLa3In2 trigonal bipyramids, and a faceface with one SLa3In trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9In5S21 by Materials Project

La9In5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.09 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.12 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.15 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.12 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.11 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are one shorter (2.43 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are a spread of In–S bond distances ranging from 2.43–2.50 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the fifth S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids. In the fourteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids.

36 MATERIALS SCIENCE↗