Materials Data on Tm2TiO5 by Materials Project

Abstract

Tm2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten 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 2.04–2.54 Å. In the second 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 2.05–2.77 Å. In the third 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 2.12–2.37 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 2.13–2.49 Å. In the fifth 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 2.11–2.68 Å. In the sixth 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 2.17–2.50 Å. In the seventh 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 2.20–2.49 Å. In the eighth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with five TiO4 tetrahedra, edges with two TmO7 pentagonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.13–2.41 Å. In the ninth 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 2.09–2.72 Å. In the tenth Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share a cornercorner with one TmO7 pentagonal bipyramid, corners with three TiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.21–2.56 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.91 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO4 tetrahedra and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.84–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the fifth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.80–1.97 Å. In the sixth Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.93 Å. In the seventh Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with six TmO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.86–1.96 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TmO7 pentagonal bipyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are twenty-eight 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 to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form OTm2Ti2 tetrahedra that share corners with two equivalent OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. In the sixth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted corner-sharing OTm3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Tm3+ atoms. 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 two equivalent Tm3+ and two Ti4+ atoms to form edge-sharing OTm2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share a cornercorner with one OTm4 tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Tm3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. 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 to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Tm3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra.