DOI: 10.17188/1718364
title: Materials Data on Bi6N5O26 by Materials Project

description: Bi6N5O26 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.34 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.99 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.77 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.41 Å. In the fifth Bi+4.50+ site, Bi+4.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.93 Å. In the sixth Bi+4.50+ site, Bi+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.87 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.23 Å) and one longer (3.07 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.71–3.16 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+4.50+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+4.50+ atoms. In the ninth O2- site, O2- is bonded to four Bi+4.50+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.50+ and one N5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi+4.50+ and one N5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+, one N5+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+4.50+ and one N5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+ and one N5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Bi+4.50+, one N5+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.