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

Abstract

Na5Bi2P(CO4)4 crystallizes in the orthorhombic Fdd2 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 2.28–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent BiO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 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 2.29–2.76 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two equivalent NaO6 octahedra. There aremore » a spread of Bi–O bond distances ranging from 2.32–2.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. 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 3-coordinate geometry to one 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 to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one 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 P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778147
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:
1305461
DOI:
10.17188/1305461

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Bi2P(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305461.
Persson, Kristin, & Project, Materials. Materials Data on Na5Bi2P(CO4)4 by Materials Project. United States. doi:10.17188/1305461.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Bi2P(CO4)4 by Materials Project". United States. doi:10.17188/1305461. https://www.osti.gov/servlets/purl/1305461. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305461,
title = {Materials Data on Na5Bi2P(CO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Bi2P(CO4)4 crystallizes in the orthorhombic Fdd2 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 2.28–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent BiO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 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 2.29–2.76 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.46 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. 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 3-coordinate geometry to one 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 to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one 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 P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom.},
doi = {10.17188/1305461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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