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Title: Materials Data on Zn3Bi2O7 by Materials Project

Abstract

Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- ismore » bonded in a trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Bi4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-14357
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; Zn3Bi2O7; Bi-O-Zn
OSTI Identifier:
1319120
DOI:
https://doi.org/10.17188/1319120

Citation Formats

The Materials Project. Materials Data on Zn3Bi2O7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1319120.
The Materials Project. Materials Data on Zn3Bi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1319120
The Materials Project. 2014. "Materials Data on Zn3Bi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1319120. https://www.osti.gov/servlets/purl/1319120. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1319120,
title = {Materials Data on Zn3Bi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Bi4+ atoms.},
doi = {10.17188/1319120},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}