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Title: Materials Data on NaBi2AuO5 by Materials Project

Abstract

NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and twomore » equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557498
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaBi2AuO5; Au-Bi-Na-O
OSTI Identifier:
1269869
DOI:
10.17188/1269869

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaBi2AuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269869.
Persson, Kristin, & Project, Materials. Materials Data on NaBi2AuO5 by Materials Project. United States. doi:10.17188/1269869.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaBi2AuO5 by Materials Project". United States. doi:10.17188/1269869. https://www.osti.gov/servlets/purl/1269869. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269869,
title = {Materials Data on NaBi2AuO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and two equivalent Bi3+ atoms.},
doi = {10.17188/1269869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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