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Title: Materials Data on Na3BiO4 by Materials Project

Abstract

Na3BiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.37 Å) and four longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.07 Å) and four longer (2.26 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six equivalent ONa5Bi octahedra and edges with twelve ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-752910
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; Na3BiO4; Bi-Na-O
OSTI Identifier:
1288844
DOI:
https://doi.org/10.17188/1288844

Citation Formats

The Materials Project. Materials Data on Na3BiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288844.
The Materials Project. Materials Data on Na3BiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288844
The Materials Project. 2020. "Materials Data on Na3BiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288844. https://www.osti.gov/servlets/purl/1288844. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1288844,
title = {Materials Data on Na3BiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3BiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.37 Å) and four longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.07 Å) and four longer (2.26 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six equivalent ONa5Bi octahedra and edges with twelve ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1288844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}