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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaGaS3 by Materials Project

LaGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.33 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 2.90–3.20 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 2.85–3.14 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.31 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SLa3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ga5S21 by Materials Project

La9Ga5S21 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 in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.37 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.49 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 2.86–3.21 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 2.88–3.31 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.50 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 2.85–3.30 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. In the third Ga3+ site, Ga3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.50 Å) and three longer (2.53 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.32 Å) and three longer (2.88 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.32 Å) and three longer (2.88 Å) Ga–S bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.49 Å) and three longer (2.54 Å) Ga–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted SLa3Ga tetrahedra that share corners with three SLa3Ga2 square pyramids and corners with three SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted SLa3Ga tetrahedra that share corners with three SLa3Ga2 square pyramids and corners with three SLa3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and two Ga3+ atoms to form distorted SLa3Ga2 square pyramids that share corners with three SLa3Ga tetrahedra, a cornercorner with one SLa3Ga trigonal pyramid, edges with two equivalent SLa3Ga trigonal pyramids, and faces with two equivalent SLa3Ga2 square pyramids. In the tenth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form SLa3Ga trigonal pyramids that share a cornercorner with one SLa3Ga2 square pyramid, corners with three SLa3Ga tetrahedra, edges with two equivalent SLa3Ga2 square pyramids, and edges with two equivalent SLa3Ga trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the thirteenth S2- site, S2- is bonded to three La3+ and two Ga3+ atoms to form distorted SLa3Ga2 square pyramids that share corners with three SLa3Ga tetrahedra, a cornercorner with one SLa3Ga trigonal pyramid, edges with two equivalent SLa3Ga trigonal pyramids, and faces with two equivalent SLa3Ga2 square pyramids. In the fourteenth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form SLa3Ga trigonal pyramids that share a cornercorner with one SLa3Ga2 square pyramid, corners with three SLa3Ga tetrahedra, edges with two equivalent SLa3Ga2 square pyramids, and edges with two equivalent SLa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGaS3 by Materials Project

LaGaS3 crystallizes in the orthorhombic Pna2_1 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 2.83–3.29 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 2.90–3.30 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 2.88–3.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.34 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗