Title: Materials Data on Tb8O13 by Materials Project

Abstract

Tb8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Tb+3.25+ sites. In the first Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.41 Å. In the second Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Tb–O bond distances ranging from 2.21–2.41 Å. In the third Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with two TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.23–2.54 Å. In the fourth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges withmore » three TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.55 Å. In the fifth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, corners with two TbO6 pentagonal pyramids, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Tb–O bond distances ranging from 2.23–2.39 Å. In the sixth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.48 Å. In the seventh Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, edges with three TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the eighth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 pentagonal pyramids, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.24–2.48 Å. In the ninth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO6 pentagonal pyramids, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Tb–O bond distances ranging from 2.22–2.40 Å. In the tenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, an edgeedge with one TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Tb–O bond distances ranging from 2.23–2.37 Å. In the eleventh Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, and edges with four TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tb–O bond distances ranging from 2.24–2.43 Å. In the twelfth Tb+3.25+ site, Tb+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.20–2.50 Å. In the thirteenth Tb+3.25+ site, Tb+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.60 Å. In the fourteenth Tb+3.25+ site, Tb+3.25+ is bonded to six O2- atoms to form distorted TbO6 octahedra that share corners with two TbO6 octahedra, corners with two TbO7 pentagonal bipyramids, edges with two TbO7 pentagonal bipyramids, and edges with two TbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Tb–O bond distances ranging from 2.26–2.36 Å. In the fifteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO7 pentagonal bipyramids, edges with three TbO6 octahedra, edges with two TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.27–2.47 Å. In the sixteenth Tb+3.25+ site, Tb+3.25+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two TbO6 octahedra, edges with four TbO7 pentagonal bipyramids, and an edgeedge with one TbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Tb–O bond distances ranging from 2.24–2.49 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Tb+3.25+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-684966

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; Tb8O13; O-Tb

OSTI Identifier:

1284052

DOI:

https://doi.org/10.17188/1284052