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Title: Materials Data on Na5Bi2P(CO4)4 by Materials Project

Abstract

Na5Bi2P(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.23–2.70 Å. In the second 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 2.23–2.71 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 2.30–2.73 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 is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.38 Å) and twomore » longer (2.40 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. 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 distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774929
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; Na5Bi2P(CO4)4; Bi-C-Na-O-P
OSTI Identifier:
1302691
DOI:
10.17188/1302691

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Bi2P(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302691.
Persson, Kristin, & Project, Materials. Materials Data on Na5Bi2P(CO4)4 by Materials Project. United States. doi:10.17188/1302691.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Bi2P(CO4)4 by Materials Project". United States. doi:10.17188/1302691. https://www.osti.gov/servlets/purl/1302691. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302691,
title = {Materials Data on Na5Bi2P(CO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Bi2P(CO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first 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 2.23–2.70 Å. In the second 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 2.23–2.71 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 2.30–2.73 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 is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.38 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. 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 distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ 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 = {10.17188/1302691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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