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DOE OSTI2020

Materials Data on Er10Ti6O27 by Materials Project

Er10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Er–O bond distances ranging from 2.17–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.13–2.36 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.15–2.46 Å. In the fourth Er3+ site, Er3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.09–2.73 Å. In the fifth Er3+ site, Er3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Er–O bond distances ranging from 2.12–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.14–2.50 Å. In the seventh Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.18–2.38 Å. There are five inequivalent Ti4+ sites. In the first 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 1.87–2.26 Å. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.33 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one ErO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.89 Å) and two longer (2.06 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.52 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with two OEr3Ti tetrahedra, an edgeedge with one OEr3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form OEr3Ti tetrahedra that share corners with three OEr2Ti2 tetrahedra and edges with two OEr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with ten OEr4 tetrahedra and edges with two equivalent OEr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with five OEr4 tetrahedra and edges with three OEr3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Er3+ and two equivalent Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with three OEr4 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Er3+ and two Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with six OEr2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OEr2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Er3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OEr3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form distorted OEr3Ti tetrahedra that share corners with six OEr2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OEr3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ti2O7 by Materials Project

Er2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded to eight O2- atoms to form distorted ErO8 hexagonal bipyramids that share edges with six equivalent ErO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.19 Å) and six longer (2.47 Å) Er–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 ErO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. 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 Er3+ atoms to form corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er18Ti14O55 by Materials Project

Er18Ti14O55 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Er–O bond distances ranging from 2.17–2.29 Å. In the second Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.28 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.65 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.12–2.36 Å. In the fifth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.68 Å. In the sixth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.66 Å. In the seventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with three ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.61 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.11–2.41 Å. In the ninth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.51 Å. In the tenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.50 Å. In the eleventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.21–2.51 Å. In the twelfth Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the thirteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with four ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.17–2.58 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Er and two Ti atoms. In the sixth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two equivalent Ti atoms. In the eighth O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two Ti atoms. In the tenth O site, O is bonded to three Er and one Ti atom to form a mixture of distorted corner and edge-sharing OEr3Ti tetrahedra. In the eleventh O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twelfth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fourteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the sixteenth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the seventeenth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Er and two equivalent Ti atoms. In the nineteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-first O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the twenty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Er and two Ti atoms. In the twenty-fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with eleven OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-eighth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the thirtieth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-first O site, O is bonded to four Er atoms to form OEr4 tetrahedra that share corners with fifteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirty-third O site, O is bonded to three Er and one Ti atom to form distorted OEr3Ti tetrahedra that share corners with eleven OEr3Ti tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-fourth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with three OEr4 tetrahedra. In the thirty-fifth O site, O is bonded to three Er and one Ti atom to form OEr3Ti tetrahedra that share corners with ten OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the thirty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-seventh O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with ten OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-eighth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2TiO5 by Materials Project

Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six ErO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Er–O bond distances ranging from 2.28–2.31 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Er–O bond distances ranging from 2.20–2.33 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight ErO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr4 tetrahedra and edges with three OEr3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗