Materials Data on Bi5O4F7 by Materials Project

Abstract

Bi5O4F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.36 Å) and one longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.33–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are a spread of Bi–F bond distances ranging from 2.31–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one FBi4 tetrahedra, and edges with three OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and edges with three equivalent FBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra.