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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaS2 by Materials Project

LaS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.91–3.25 Å. There are three inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom. The S–S bond length is 2.11 Å. In the third S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(LaS2)2 by Materials Project

Ba(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.26 Å) Ba–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(LaS2)2 by Materials Project

Sr(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent S2- atoms to form distorted SrS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SrS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.17 Å) Sr–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent SrS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent SrS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.14 Å. S2- is bonded to two equivalent Sr2+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing SSr2La4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaS2 by Materials Project

LaS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.95–3.06 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaS2 by Materials Project

LaS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of La–S bond distances ranging from 2.90–3.25 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S+1.50- atom. The S–S bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBiS2O by Materials Project

LaOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one LaS2 sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.37 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the LaS2 sheet, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.61–3.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the second S2- site, S2- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 square pyramids.

36 MATERIALS SCIENCE↗