Materials Data on Bi11PO20 by Materials Project

Abstract

Bi11PO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Bi+3.18+ sites. In the first Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the second Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the third Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the fourth Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.72 Å. In the fifth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.89 Å. In the sixth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the seventh Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.35 Å. In the eighth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the ninth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. In the tenth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. In the eleventh Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.18+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi+3.18+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.18+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.18+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi+3.18+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.18+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.18+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.18+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.18+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi+3.18+ atoms.