Title: Materials Data on Mn3Fe3(TeO8)2 by Materials Project

Abstract

Mn3Fe3(TeO8)2 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–Omore » bond distances ranging from 1.92–2.24 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.67+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+ and two Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn+5.33+ and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+5.33+ and one Fe+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+5.33+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+5.33+ and one Fe+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.33+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Fe+2.67+, and one Te4+ atom.« less

Publication Date:

2020-07-15

Other Number(s):

mp-775968

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; Fe-Mn-O-Te; Mn3Fe3(TeO8)2; crystal structure

OSTI Identifier:

1303995

DOI:

https://doi.org/10.17188/1303995