Materials Data on Fe5(BO3)6 by Materials Project

Abstract

Fe5(BO3)6 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Fe5(BO3)6 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.05 Å) and two longer (2.08 Å) Fe–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one B atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to four Fe atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded to four Fe atoms to form a mixture of edge and corner-sharing OFe4 trigonal pyramids. In the tenth O site, O is bonded to four Fe atoms to form a mixture of edge and corner-sharing OFe4 trigonal pyramids.