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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSClO4 by Materials Project

LaSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–3.03 Å. There are a spread of La–Cl bond distances ranging from 2.93–2.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4S4Cl2O by Materials Project

La4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. The La–O bond length is 2.47 Å. Both La–Cl bond lengths are 3.35 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.83–3.20 Å. The La–O bond length is 2.35 Å. Both La–Cl bond lengths are 2.94 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of La–S bond distances ranging from 2.86–3.39 Å. The La–O bond length is 2.40 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. O2- is bonded in a tetrahedral geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗