DOI: 10.17188/1736753
title: Materials Data on V14Fe5O32 by Materials Project

description: V14Fe5O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent VO4 trigonal pyramids, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent VO4 trigonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of V–O bond distances ranging from 1.72–2.29 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of V–O bond distances ranging from 1.83–2.12 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent VO4 trigonal pyramids, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of V–O bond distances ranging from 1.73–2.11 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.82–2.12 Å. In the seventh V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO4 tetrahedra, a cornercorner with one VO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the eighth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.92–2.13 Å. In the ninth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO4 tetrahedra, a cornercorner with one VO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of V–O bond distances ranging from 1.89–2.08 Å. In the tenth V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of V–O bond distances ranging from 1.76–1.97 Å. In the eleventh V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.92–2.15 Å. In the twelfth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of V–O bond distances ranging from 1.71–2.15 Å. In the thirteenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO4 tetrahedra, a cornercorner with one VO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the fourteenth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.81–2.12 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra, corners with three equivalent FeO4 tetrahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 2.05–2.26 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form OV2Fe2 tetrahedra that share corners with three OV2Fe2 tetrahedra, edges with two OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to three V+3.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OV3Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two V+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the fourteenth O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with three OV2Fe2 tetrahedra, edges with two OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four V+3.50+ atoms. In the sixteenth O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form OV2Fe2 tetrahedra that share corners with three OV2Fe2 tetrahedra, edges with two OV2Fe2 tetrahedra, and an edgeedge with one OV3Fe trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, and edges with two OV2Fe2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three V+3.50+ and one Fe3+ atom to form distorted edge-sharing OV3Fe tetrahedra. In the twenty-third O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, and edges with two OV2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded to three V+3.50+ and one Fe3+ atom to form distorted OV3Fe tetrahedra that share corners with three OV2Fe2 tetrahedra and an edgeedge with one OV3Fe tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two V+3.50+ and two Fe3+ atoms to form distorted OV2Fe2 tetrahedra that share corners with two OV2Fe2 tetrahedra, a cornercorner with one OV3Fe trigonal pyramid, and edges with two OV2Fe2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one Fe3+ atom.