DOE OSTI2020
BBi25O39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.96 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.17–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.93 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.62 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.50 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.54 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.63 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.90 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.54 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.67 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.80 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.39 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms.