DOI: 10.17188/1676149
title: Materials Data on Fe3B11HO20 by Materials Project

description: Fe3B11HO20 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with ten BO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.14 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with twelve BO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Fe–O bond distances ranging from 2.18–2.67 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with ten BO4 tetrahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Fe–O bond distances ranging from 2.05–2.32 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with ten BO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.13–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two FeO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three FeO6 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of B–O bond distances ranging from 1.47–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three FeO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is three shorter (1.46 Å) and one longer (1.58 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with six BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three FeO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three FeO6 octahedra, corners with three BO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two FeO6 octahedra and corners with five BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with seven BO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form distorted BO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three BO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.38–1.94 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Fe2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe2+ and three B3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Fe2+ and two equivalent B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.