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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2TiO5 by Materials Project

Y2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent YO7 hexagonal pyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.34–2.37 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent YO7 hexagonal pyramids, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with three equivalent YO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ti4+ atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY2Ti2 tetrahedra and edges with five OY4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with fourteen OY2Ti2 tetrahedra and edges with four OY4 tetrahedra. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form distorted OY3Ti tetrahedra that share corners with nine OY2Ti2 tetrahedra and edges with five OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTiO3 by Materials Project

YTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. All Ti–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2O7 by Materials Project

Y2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Y–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2O7 by Materials Project

Y2Ti2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.71 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.63 Å. In the third 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 2.18–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one TiO4 trigonal pyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.30 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Y–O bond distances ranging from 2.14–2.42 Å. In the seventh 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 2.16–2.70 Å. In the eighth 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 2.23–2.54 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share a cornercorner with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.85–1.92 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two YO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.60 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–1.94 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.42 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.48 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with three YO7 pentagonal bipyramids, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.77–2.10 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form OY3Ti tetrahedra that share corners with three OY2Ti2 tetrahedra and corners with two equivalent OY3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to two Y3+ and two Ti4+ atoms to form distorted corner-sharing OY2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OY3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OY3Ti trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTiO3 by Materials Project

YTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Y–O bond lengths are 2.75 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTi2O4 by Materials Project

YTi2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.13 Å) and one longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.12 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTiO3 by Materials Project

YTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.28 Å. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (1.99 Å) and three longer (2.03 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ti3+ atom to form a mixture of edge and corner-sharing OY3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTi2O4 by Materials Project

YTi2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. Ti+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. O2- is bonded to two equivalent Y3+ and two equivalent Ti+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ti2O7 by Materials Project

Y2Ti2O7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.44 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.47 Å. In the fourth 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 2.17–2.72 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.37 Å. In the sixth 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 2.37–2.72 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.96 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.45 Å. In the third Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.83 Å) and two longer (1.86 Å) Ti–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Ti4+ atoms to form distorted OY2Ti2 tetrahedra that share corners with three OY2Ti2 tetrahedra and edges with two OY3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three Y3+ and one Ti4+ atom to form distorted OY3Ti tetrahedra that share corners with three OY3Ti tetrahedra and an edgeedge with one OY2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Y3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗