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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaY2Si3O10 by Materials Project

BaY2Si3O10 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 2.72–3.11 Å. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.39 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 YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Y2(SiO4)6 by Materials Project

Ba9Y2Si6O24 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 to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent YO6 octahedra. All Ba–O bond lengths are 2.89 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 2.81–3.18 Å. In the third 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 2.56–3.31 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO6 cuboctahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BaO6 cuboctahedra and corners with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. 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 distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Y3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaY4Si5O17 by Materials Project

BaY4(Si2O7)(Si3O10) 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 2.71–3.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Y–O bond distances ranging from 2.22–2.41 Å. There are three 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 YO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.64 Å) and two longer (1.66 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 two equivalent YO6 octahedra, corners with three equivalent YO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra, corners with three equivalent YO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗