Materials Data on Tm10Ti6O27 by Materials Project

Abstract

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.