Title: Materials Data on Tb7(CuTe4)3 by Materials Project

Abstract

Tb7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.12 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tb–Te bond distances ranging from 3.06–3.11 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner withmore » one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.09–3.13 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.07–3.14 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.09–3.16 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, edges with three TbTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Cu–Te bond distances ranging from 2.59–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.69 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three Cu1+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the fifth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the ninth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the tenth Te2- site, Te2- is bonded to three Tb3+ and two Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTb3Cu2 square pyramids. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom.« less

Publication Date:

2020-05-01

Other Number(s):

mp-676524

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Cu-Tb-Te; Tb7(CuTe4)3; crystal structure

OSTI Identifier:

1283082

DOI:

https://doi.org/10.17188/1283082