Materials Data on Ba2FeBrO3 by Materials Project

Abstract

Ba2FeO3Br crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2FeO3Br sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa5Fe octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the fourth O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa4Fe2 octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.