DOI: 10.17188/1654962
title: Materials Data on Fe2Co3Sb3O16 by Materials Project

description: Fe2Co3Sb3O16 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 SbO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.02–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.92–2.05 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–O bond distances ranging from 1.89–1.96 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co+3.67+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+3.67+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+3.67+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.67+ and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two Co+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Co+3.67+, and one Sb5+ atom.