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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 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↗