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Title: Materials Data on Na2BiBSO7 by Materials Project

Abstract

Na2BBiSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.79 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.31 Å) and two longer (1.44 Å) B–O bond length. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. Inmore » the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Bi3+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-772048
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; Na2BiBSO7; B-Bi-Na-O-S
OSTI Identifier:
1301025
DOI:
https://doi.org/10.17188/1301025

Citation Formats

The Materials Project. Materials Data on Na2BiBSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301025.
The Materials Project. Materials Data on Na2BiBSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1301025
The Materials Project. 2020. "Materials Data on Na2BiBSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1301025. https://www.osti.gov/servlets/purl/1301025. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301025,
title = {Materials Data on Na2BiBSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BBiSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.79 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.31 Å) and two longer (1.44 Å) B–O bond length. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Bi3+, and one S6+ atom.},
doi = {10.17188/1301025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}