Materials Data on Zn(Bi19O30)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302211· OSTI ID:1302211

Bi38ZnO60 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve BiO5 square pyramids. There are three shorter (2.03 Å) and one longer (2.05 Å) Zn–O bond lengths. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 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 second Bi site, Bi is bonded to five O 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 site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the fourth Bi site, Bi is bonded to five O 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 2.10–2.72 Å. In the fifth Bi site, Bi is bonded to five O 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 2.12–2.70 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventh Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the ninth Bi site, Bi is bonded to five O 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 tenth Bi site, Bi is bonded to five O 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 2.10–2.66 Å. In the eleventh Bi site, Bi is bonded to five O 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 twelfth Bi site, Bi is bonded to five O 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 thirteenth Bi site, Bi is bonded to five O 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 2.11–2.67 Å. In the fourteenth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded to one Zn and three Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the thirteenth O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twenty-first O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-third O site, O is bonded to one Zn and three equivalent Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1302211
• Report Number(s): mp-773918
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-O-Zn
Zn(Bi19O30)2
crystal structure