Title: Materials Data on Tb14Ti10O41 by Materials Project

Abstract

Tb14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with two equivalent TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.65 Å. In the third Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with four TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.22–2.74 Å. In the fourth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share an edgeedge with one TbO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.19–2.67 Å. In the fifth Tb3+ site, Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that sharemore » edges with three TbO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.20–2.59 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.65 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.14–2.40 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.76 Å. In the ninth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Tb–O bond distances ranging from 2.23–2.33 Å. In the tenth Tb3+ site, Tb3+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share a cornercorner with one TbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–79°. There are a spread of Tb–O bond distances ranging from 2.21–2.32 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.12–2.40 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with three TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–79°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TbO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–73°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four TbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TbO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one TbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–77°. There are a spread of Ti–O bond distances ranging from 1.90–2.22 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Tb3+ and two Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with seven OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and edges with three OTb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OTb4 tetrahedra and an edgeedge with one OTb3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTb2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with eight OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with five OTb3Ti tetrahedra and an edgeedge with one OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with seven OTb3Ti tetrahedra, corners with two equivalent OTb2Ti2 trigonal pyramids, and an edgeedge with one OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OTb3Ti tetrahedra and a cornercorner with one OTb2Ti2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form corner-sharing OTb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with nine OTb3Ti tetrahedra, a cornercorner with one OTb2Ti2 trigonal pyramid, and an edgeedge with one OTb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+ and two equivalent Ti4+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-05-02

Other Number(s):

mp-676167

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Tb14Ti10O41; O-Tb-Ti

OSTI Identifier:

1282954

DOI:

https://doi.org/10.17188/1282954