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DOE OSTI2020

Materials Data on Sr3Sc(BO3)3 by Materials Project

Sr3Sc(BO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2Sc2B4O11 by Materials Project

Sr2Sc2B4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗