Materials Data on Bi25O38 by Materials Project

Abstract

Bi25O38 is Antimony trioxide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Bi+3.04+ sites. In the first Bi+3.04+ site, Bi+3.04+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. In the second Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.51 Å. In the third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the fourth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the fifth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.47 Å. In the sixth Bi+3.04+ site, Bi+3.04+ 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 2.10–2.54 Å. In the seventh Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.84 Å. In the eighth Bi+3.04+ site, Bi+3.04+ 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 ninth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.79 Å. In the eleventh Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.58 Å. In the twelfth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the thirteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fourteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi+3.04+ site, Bi+3.04+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Bi–O bond lengths. In the sixteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventeenth Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.42 Å. In the nineteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the twentieth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.74 Å. In the twenty-first Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the twenty-second Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the twenty-third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the twenty-fourth Bi+3.04+ site, Bi+3.04+ 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 2.11–2.40 Å. In the twenty-fifth Bi+3.04+ site, Bi+3.04+ 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 2.13–2.75 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.04+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-third O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms.