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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2SiO5 by Materials Project

Y2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.70 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form edge-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2SiO5 by Materials Project

Y2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.65 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent YO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.57 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 hexagonal pyramids and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.33–2.61 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with six SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.26 Å) and two longer (2.34 Å) Y–O bond lengths. 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 two equivalent YO8 hexagonal bipyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.63 Å) and one 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 four equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, edges with three equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.50 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 YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YO6 octahedra. There are four shorter (2.27 Å) and two longer (2.34 Å) Y–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are three 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 linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four 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 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗