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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm(HO)3 by Materials Project

Tm(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tm–O bond distances ranging from 2.36–2.67 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(HO)3 by Materials Project

Tm(HO)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.37 Å) and three longer (2.47 Å) Tm–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Tm3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmHO2 by Materials Project

TmOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Tm–O bond distances ranging from 2.18–2.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(HO)3 by Materials Project

Tm(HO)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Tm(HO)3 sheet oriented in the (1, 0, 0) direction. Tm3+ is bonded to six O2- atoms to form edge-sharing TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmHO2 by Materials Project

TmOOH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OTm3H tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(HO)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↗