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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2WO6 by Materials Project

La2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.33–2.82 Å. In the second 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 2.39–2.61 Å. In the third La3+ site, 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 2.38–2.87 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the second O2- site, O2- is bonded to three La3+ and one W6+ atom to form OLa3W tetrahedra that share corners with six OLa3W tetrahedra and an edgeedge with one OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with six OLa3W tetrahedra and edges with four OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6WO12 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2WO6 by Materials Project

La2WO6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four 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 2.41–2.75 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 2.38–2.74 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three WO6 octahedra, corners with two equivalent LaO7 pentagonal bipyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of La–O bond distances ranging from 2.42–2.57 Å. In the fourth 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 2.36–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one LaO7 pentagonal bipyramid and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one W6+ atom to form distorted corner-sharing OLa3W tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OLa3W tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(WO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2WO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗