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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2WO6 by Materials Project

Tm2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.56 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent TmO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Tm–O bond distances ranging from 2.26–2.38 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent TmO7 hexagonal pyramids and edges with two equivalent TmO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form distorted corner-sharing OTm3W tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2WO6 by Materials Project

Tm2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.52 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.44 Å. W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form a mixture of edge and corner-sharing OTm3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded to three Tm3+ and one W6+ atom to form distorted corner-sharing OTm3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tm3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2WO6 by Materials Project

Tm2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Tm–O bond distances ranging from 2.23–2.38 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three equivalent TmO7 pentagonal bipyramids, and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent W6+ atoms to form distorted OTm2W2 trigonal pyramids that share corners with two equivalent OTm4 tetrahedra, an edgeedge with one OTm4 tetrahedra, and edges with two equivalent OTm2W2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with two equivalent OTm2W2 trigonal pyramids, edges with two equivalent OTm4 tetrahedra, and an edgeedge with one OTm2W2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2WO6 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↗