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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSb(SBr)2 by Materials Project

LaSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LaSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of La–S bond distances ranging from 3.00–3.18 Å. There are a spread of La–Br bond distances ranging from 3.11–3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. There are a spread of La–Br bond distances ranging from 3.12–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Sb3+ atom. In the second S2- site, S2- is bonded to three La3+ and one Sb3+ atom to form distorted corner-sharing SLa3Sb tetrahedra. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one La3+ and two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SbS5Br by Materials Project

La2SbS5Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of La–S bond distances ranging from 2.99–3.15 Å. There are one shorter (3.33 Å) and two longer (3.36 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 3.00–3.08 Å. The La–Br bond length is 3.15 Å. Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one S2- atom to form distorted SLa3S tetrahedra that share corners with four equivalent SLa3S tetrahedra, a cornercorner with one SLa3Sb2 trigonal bipyramid, corners with five equivalent SLa3Sb trigonal pyramids, edges with two equivalent SLa3Sb2 trigonal bipyramids, and a faceface with one SLa3S tetrahedra. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.23 Å. In the third S2- site, S2- is bonded to three La3+ and two equivalent Sb5+ atoms to form distorted SLa3Sb2 trigonal bipyramids that share corners with two equivalent SLa3S tetrahedra, corners with four equivalent SLa3Sb2 trigonal bipyramids, corners with three equivalent SLa3Sb trigonal pyramids, edges with four equivalent SLa3S tetrahedra, and edges with two equivalent SLa3Sb trigonal pyramids. In the fourth S2- site, S2- is bonded to three La3+ and one Sb5+ atom to form distorted SLa3Sb trigonal pyramids that share corners with ten equivalent SLa3S tetrahedra, corners with three equivalent SLa3Sb2 trigonal bipyramids, corners with two equivalent SLa3Sb trigonal pyramids, and edges with two equivalent SLa3Sb2 trigonal bipyramids. Br1- is bonded in a 4-coordinate geometry to four La3+ and one S2- atom.

36 MATERIALS SCIENCE↗