Materials Data on Bi19O30 by Materials Project

Abstract

Bi19O30 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fourteen inequivalent Bi+3.16+ sites. In the first Bi+3.16+ site, Bi+3.16+ 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 2.12–2.66 Å. In the second Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.11–2.65 Å. In the third Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.11–2.66 Å. In the fourth Bi+3.16+ site, Bi+3.16+ 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 2.11–2.69 Å. In the fifth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.12–2.72 Å. In the sixth Bi+3.16+ site, Bi+3.16+ 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 2.12–2.70 Å. In the seventh Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. All Bi–O bond lengths are 2.05 Å. In the eighth Bi+3.16+ site, Bi+3.16+ 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 2.10–2.60 Å. In the ninth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.12–2.71 Å. In the tenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.10–2.67 Å. In the eleventh Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.10–2.73 Å. In the twelfth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.12–2.71 Å. In the thirteenth Bi+3.16+ site, Bi+3.16+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.11–2.64 Å. In the fourteenth Bi+3.16+ site, Bi+3.16+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the sixth O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.16+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.16+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.16+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi+3.16+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.16+ atoms.