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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm10Ti6O27 by Materials Project

Tm10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, and an edgeedge with one TmO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Tm–O bond distances ranging from 2.15–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.52 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted corner-sharing TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.16–2.37 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.44 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.08–2.73 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.63 Å. In the seventh Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.35 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 1.87–2.24 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 1.85–2.34 Å. In the third 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 1.88–2.07 Å. In the fourth 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 1.89–2.46 Å. In the fifth 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 1.92–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with four OTm2Ti2 tetrahedra and edges with five OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with nine OTm3Ti tetrahedra and edges with three OTm2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTm3Ti tetrahedra and edges with two OTm2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with ten OTm3Ti tetrahedra and edges with two equivalent OTm2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with six OTm2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OTm3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra and edges with two OTm2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with two OTm3Ti tetrahedra, an edgeedge with one OTm3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with three OTm3Ti tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with six OTm3Ti tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with three OTm2Ti2 tetrahedra and edges with two OTm3Ti tetrahedra. In the nineteenth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and edges with three OTm2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10Ti6O27 by Materials Project

Tm10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted edge-sharing TmO7 hexagonal pyramids. There are a spread of Tm–O bond distances ranging from 2.17–2.48 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.39 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.52 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.84 Å. In the seventh Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.33 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.81 Å. In the tenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.43 Å. In the eleventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.58 Å. In the thirteenth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.62 Å. In the fourteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.80 Å. In the fifteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.56 Å. In the sixteenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.41 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and a cornercorner with one TmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. 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 1.85–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with fourteen OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OTm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with two OTm2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OTm3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with seven OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with five OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with eight OTm4 tetrahedra and a cornercorner with one OTm2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with six OTm4 tetrahedra and an edgeedge with one OTm3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with four OTm4 tetrahedra and edges with three OTm2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗