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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba9Sc2(SiO4)6 by Materials Project

Ba9Sc2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent SiO4 tetrahedra and faces with two equivalent ScO6 octahedra. There are six shorter (2.92 Å) and six longer (3.26 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Sc–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sc3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSc2Si3O10 by Materials Project

BaSc2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.01 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two equivalent Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sc3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗