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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2SeO2 by Materials Project

Tm2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Tm–Se bond lengths are 2.94 Å. All Tm–O bond lengths are 2.25 Å. Se2- is bonded to six equivalent Tm3+ atoms to form distorted SeTm6 octahedra that share corners with twelve equivalent OTm4 tetrahedra, edges with six equivalent SeTm6 octahedra, and edges with six equivalent OTm4 tetrahedra. O2- is bonded to four equivalent Tm3+ atoms to form OTm4 tetrahedra that share corners with six equivalent SeTm6 octahedra, corners with six equivalent OTm4 tetrahedra, edges with three equivalent SeTm6 octahedra, and edges with three equivalent OTm4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2SeO2 by Materials Project

Tm2SeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Tm–Se bond lengths are 3.27 Å. All Tm–O bond lengths are 2.19 Å. Se2- is bonded in a distorted body-centered cubic geometry to eight equivalent Tm3+ atoms. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSeO3 by Materials Project

TmSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted edge-sharing TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.14–2.46 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.41 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Tm and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tm atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom.

36 MATERIALS SCIENCE↗