Title: Materials Data on Zn(Bi19O30)2 by Materials Project

Abstract

Bi38ZnO60 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight BiO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.07 Å. There are thirty-eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with three 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 2.12–2.63 Å. In the third Bi site, Bi is bonded to five O 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 2.12–2.72 Å. In the fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids,more » 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 2.12–2.65 Å. In the fifth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.77 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with four 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 2.12–2.58 Å. In the seventh Bi site, Bi is bonded to five O 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 2.14–2.68 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.74 Å. In the ninth Bi site, Bi is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.80 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 2.13–2.59 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 2.12–2.58 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with four 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 2.10–2.61 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 2.12–2.59 Å. In the fourteenth Bi site, Bi is bonded to five O 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 2.13–2.62 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.71 Å. In the sixteenth 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 2.12–2.59 Å. In the seventeenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the eighteenth 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 2.12–2.64 Å. In the nineteenth 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 2.12–2.62 Å. In the twentieth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with four 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 twenty-first Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.03–2.07 Å. In the twenty-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 2.12–2.58 Å. In the twenty-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 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 twenty-fourth Bi site, Bi is bonded to five O 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 2.10–2.63 Å. In the twenty-fifth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.79 Å. In the twenty-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 BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the twenty-seventh 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 2.12–2.59 Å. In the twenty-eighth Bi site, Bi is bonded to five O 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 2.12–2.59 Å. In the twenty-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 2.11–2.59 Å. In the thirtieth 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 2.12–2.63 Å. In the thirty-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 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 thirty-second Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Bi–O bond lengths. In the thirty-third Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with seven 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 2.11–2.58 Å. In the thirty-fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with six 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 2.10–2.58 Å. In the thirty-fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with six 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 2.12–2.61 Å. In the thirty-sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with six 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 2.11–2.61 Å. In the thirty-seventh 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 2.11–2.65 Å. In the thirty-eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with seven 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 2.11–2.61 Å. There are sixty 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 distorted bent 120 degrees geometry to three Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a distorted 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 trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the ninth O site, O is bonded in a 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 trigonal planar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to three Bi atoms. 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« less

Authors:

The Materials Project

Publication Date:

Wed Nov 13 00:00:00 EST 2013

Other Number(s):

mp-685869

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Zn(Bi19O30)2; Bi-O-Zn

OSTI Identifier:

1284231

DOI:

https://doi.org/10.17188/1284231