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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSO by Materials Project

LaSO crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to four equivalent S1- and four equivalent O2- atoms. All La–S bond lengths are 3.18 Å. There are two shorter (2.39 Å) and two longer (2.43 Å) La–O bond lengths. S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. The S–S bond length is 2.11 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SO6 by Materials Project

La2O2SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SO2 by Materials Project

La2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All La–S bond lengths are 3.05 Å. There are one shorter (2.42 Å) and three longer (2.43 Å) La–O bond lengths. S2- is bonded to six equivalent La3+ atoms to form distorted SLa6 octahedra that share corners with twelve equivalent OLa4 tetrahedra, edges with six equivalent SLa6 octahedra, and edges with six equivalent OLa4 tetrahedra. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent SLa6 octahedra, corners with six equivalent OLa4 tetrahedra, edges with three equivalent SLa6 octahedra, and edges with three equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSO by Materials Project

LaSO crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to four S1- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.16–3.21 Å. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10S14O by Materials Project

La10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.01 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.12 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.84–3.16 Å. The La–O bond length is 2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with six equivalent SLa5 trigonal bipyramids, and faces with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. 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 distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with three equivalent SLa6 octahedra, corners with two equivalent OLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent SLa5 trigonal bipyramids, and a faceface with one SLa6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent SLa6 octahedra and corners with eight equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2S2O by Materials Project

La2S2O 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 3-coordinate geometry to five S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.06–3.22 Å. There are two shorter (2.41 Å) and one longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to five S2- and one O2- atom to form a mixture of distorted corner and edge-sharing LaS5O octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of La–S bond distances ranging from 2.88–2.93 Å. The La–O bond length is 2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five La3+ atoms. O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2S2O by Materials Project

La2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.92–3.06 Å. The La–O bond length is 2.39 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.25 Å. There are a spread of La–O bond distances ranging from 2.41–2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSO5 by Materials Project

LaSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.78 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent La atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent La and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SO7)3 by Materials Project

(La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourth O site, O is bonded in a linear geometry to one La and one S atom. In the fifth O site, O is bonded in a linear geometry to one La and one S atom. In the sixth O site, O is bonded in a linear geometry to one La and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one La and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one La and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one La and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2S3O16 by Materials Project

La2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–3.18 Å. In the second La site, La is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–3.10 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two La and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to one La and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two La and one S atom. In the eighth O site, O is bonded in a water-like geometry to one La and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two La and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a water-like geometry to one La and one S atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom.

36 MATERIALS SCIENCE↗