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Title: Materials Data on BaNa3PCO7 by Materials Project

Abstract

Na3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.38–2.85 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 2.34–2.94 Å. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent BaO7 pentagonal bipyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.85 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and an edgeedge with one BaO7 pentagonal bipyramid. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-767530
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; BaNa3PCO7; Ba-C-Na-O-P
OSTI Identifier:
1297675
DOI:
10.17188/1297675

Citation Formats

The Materials Project. Materials Data on BaNa3PCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297675.
The Materials Project. Materials Data on BaNa3PCO7 by Materials Project. United States. doi:10.17188/1297675.
The Materials Project. 2020. "Materials Data on BaNa3PCO7 by Materials Project". United States. doi:10.17188/1297675. https://www.osti.gov/servlets/purl/1297675. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1297675,
title = {Materials Data on BaNa3PCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.38–2.85 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 2.34–2.94 Å. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent BaO7 pentagonal bipyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.85 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO7 pentagonal bipyramids and an edgeedge with one BaO7 pentagonal bipyramid. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Ba2+, and one P5+ atom.},
doi = {10.17188/1297675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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