DOI: 10.17188/1299883
title: Materials Data on Be(FeO2)2 by Materials Project

description: BeFe2O4 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Be–O bond distances ranging from 1.59–1.70 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Be–O bond distances ranging from 1.59–1.70 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two BeO4 tetrahedra, edges with four FeO6 octahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two BeO4 tetrahedra, edges with four FeO6 octahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four BeO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four BeO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two BeO4 tetrahedra, edges with four FeO6 octahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two BeO4 tetrahedra, edges with four FeO6 octahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four BeO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight FeO6 octahedra, corners with four BeO4 tetrahedra, edges with two FeO6 octahedra, and an edgeedge with one BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Fe3+ atoms.