Title: Materials Data on Li4Fe3Cu3(TeO8)2 by Materials Project

Abstract

Li4Fe3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 62–68°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 1.89–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.92–2.23 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.96–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom to form distorted OLiCu2Te tetrahedra that share corners with three OLiFe2Cu tetrahedra and an edgeedge with one OLiFeCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with three equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFe2Te trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form OLiFe2Cu tetrahedra that share corners with three equivalent OLiFe2Cu tetrahedra and corners with two equivalent OLiFe2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form distorted OLiFe2Cu tetrahedra that share corners with four OLiCu2Te tetrahedra and an edgeedge with one OLiFe2Te trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with three OLiFeCu2 tetrahedra and an edgeedge with one OLiFe2Cu tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Fri Jun 05 00:00:00 EDT 2020

Other Number(s):

mp-777916

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; Li4Fe3Cu3(TeO8)2; Cu-Fe-Li-O-Te

OSTI Identifier:

1305355

DOI:

https://doi.org/10.17188/1305355