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DOE OSTI2020

Materials Data on La2MoO6 by Materials Project

La2MoO6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.74 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Mo6+ atom. 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 La5(Mo2O7)3 by Materials Project

La5Mo6O21 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.88 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.86 Å. There are six inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.15 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of Mo–O bond distances ranging from 1.85–2.22 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of Mo–O bond distances ranging from 1.91–2.17 Å. In the fifth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the sixth Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two La3+ and two Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.50+ atom. In the seventh O2- site, O2- is bonded to two La3+ and two Mo+4.50+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Mo+4.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Mo+4.50+ atoms to form distorted OLa2Mo2 trigonal pyramids that share a cornercorner with one OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded to three La3+ and one Mo+4.50+ atom to form distorted corner-sharing OLa3Mo tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+4.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mo+4.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MoO6 by Materials Project

La2MoO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.97 Å. Mo6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mo–O bond lengths are 1.93 Å. O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMoO5 by Materials Project

LaMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.65 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Mo atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16(Mo3O8)7 by Materials Project

La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight 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 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5(MoO4)4 by Materials Project

La5Mo4O16 crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.97–2.20 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.08 Å. In the third Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+4.25+ atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.25+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Mo+4.25+ atom to form corner-sharing OLa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mo+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3MoO7 by Materials Project

La3MoO7 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 body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.87 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of La–O bond distances ranging from 2.35–2.74 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mo–O bond distances ranging from 1.99–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo5+ atom.

36 MATERIALS SCIENCE↗