Materials Data on FeBi2Se2Cl3O7 by Materials Project
FeBi2Se2O7Cl3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeBi2Se2O7Cl3 ribbon oriented in the (0, 1, 0) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and edges with two equivalent BiCl3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.26–2.42 Å. The Bi–Cl bond length is 2.86 Å. In the second Bi5+ site, Bi5+ is bonded to four O2- and three Cl1- atoms to form distorted BiCl3O4 pentagonal bipyramids that share edges with two equivalent FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.45–2.70 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Bi–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.79 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Bi5+, and one Se2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Bi5+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one Se2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi5+ atom.