Materials Data on Bi19(O9F)3 by Materials Project

Abstract

Bi19(O9F)3 crystallizes in the hexagonal P6_3 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 eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.51 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. There are one shorter (2.89 Å) and one longer (2.92 Å) Bi–F bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.49 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Bi–F bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.