Results for “B-O-Tm” | Engineering Papers

DOE OSTI2020

Materials Data on TmBO3 by Materials Project

TmBO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.43 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tm3B5O12 by Materials Project

Tm3B5O12 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two 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 2.17–2.63 Å. In the second 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 2.21–2.46 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TmBO3 by Materials Project

TmBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one B3+ atom.

36 MATERIALS SCIENCE↗