Materials Data on Fe7Sb10(Br4O9)2 by Materials Project

Abstract

Fe7Sb10(O9Br4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Br4)2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded in a distorted octahedral geometry to three O2- and three Br1- atoms. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–O bond lengths. There are a spread of Fe–Br bond distances ranging from 2.65–2.87 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (3.10 Å) Fe–Br bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. There are one shorter (2.87 Å) and one longer (2.92 Å) Fe–Br bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.75 Å) and two longer (2.92 Å) Fe–Br bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.20 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.15 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.25 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of corner and edge-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of corner and edge-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one Sb+2.40+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.