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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCeSb2(SBr)4 by Materials Project

CeLaSb2(SBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeLaSb2(SBr)4 sheets oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.14 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.22 Å. 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 2.94–3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.33 Å. There are two inequivalent Sb3+ sites. In the first 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 2.46–2.54 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.51 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeSbS5Br by Materials Project

CeLaSbS5Br crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to seven S2- and three equivalent Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.93–3.11 Å. There are two shorter (3.39 Å) and one longer (3.40 Å) Ce–Br bond lengths. 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 3.01–3.05 Å. The La–Br bond length is 3.10 Å. Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–3.10 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one S2- atom to form distorted SLa2CeS tetrahedra that share corners with two equivalent SLa2CeS tetrahedra and corners with five equivalent SLa2CeSb trigonal pyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded to one Ce3+, two equivalent La3+, and one Sb5+ atom to form distorted SLa2CeSb trigonal pyramids that share corners with five equivalent SLa2CeS tetrahedra and corners with two equivalent SLa2CeSb trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one Sb5+, and one Br1- atom. The S–Br bond length is 3.21 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Sb5+ atoms. Br1- is bonded in a 1-coordinate geometry to three equivalent Ce3+, one La3+, and one S2- atom.

36 MATERIALS SCIENCE↗