Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Na5Bi2As(CO4)4 by Materials Project

Abstract

Na5Bi2As(CO4)4 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tiltmore » angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All As–O bond lengths are 1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form edge-sharing ONa3As trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-776274
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; Na5Bi2As(CO4)4; As-Bi-C-Na-O
OSTI Identifier:
1304213
DOI:
https://doi.org/10.17188/1304213

Citation Formats

The Materials Project. Materials Data on Na5Bi2As(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304213.
Copy to clipboard
The Materials Project. Materials Data on Na5Bi2As(CO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1304213
Copy to clipboard
The Materials Project. 2020. "Materials Data on Na5Bi2As(CO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1304213. https://www.osti.gov/servlets/purl/1304213. Pub date:Thu Apr 30 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1304213,
title = {Materials Data on Na5Bi2As(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Bi2As(CO4)4 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.37–2.71 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–86°. There are a spread of Na–O bond distances ranging from 2.39–2.69 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six NaO6 octahedra. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All As–O bond lengths are 1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form edge-sharing ONa3As trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi3+ atom.},
doi = {10.17188/1304213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1304213
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: