DOE OSTI2020
Bi2N2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.99 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.82 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.66 Å. In the fifth Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the sixth Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.96 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 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 (1.26 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 are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 Å. In the sixth 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-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Bi4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one Bi4+ and one N5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one N5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one N5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one N5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one N5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi4+ and one N5+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to two Bi4+ and one N5+ atom.