Materials Data on Bi7(O2F3)3 by Materials Project

Abstract

Bi7(O2F3)3 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are seven 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 2.36–2.51 Å. There are a spread of Bi–F bond distances ranging from 2.42–2.88 Å. In the second 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 2.35–2.49 Å. There are a spread of Bi–F bond distances ranging from 2.42–2.90 Å. In the third 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 2.28–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.36–2.61 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 2.29–2.51 Å. There are a spread of Bi–F bond distances ranging from 2.32–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. In the sixth 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 2.32–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.60 Å. In the seventh 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 2.33–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.57 Å. There are seven inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth 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 fifth 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 sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four 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 3-coordinate 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 trigonal planar geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the ninth 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.