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Title: Materials Data on Na3B6PO13 by Materials Project

Abstract

Na3B6PO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. Theremore » is one shorter (1.42 Å) and three longer (1.50 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms.« less

Publication Date:
Other Number(s):
mp-556801
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; Na3B6PO13; B-Na-O-P
OSTI Identifier:
1269546
DOI:
10.17188/1269546

Citation Formats

The Materials Project. Materials Data on Na3B6PO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269546.
The Materials Project. Materials Data on Na3B6PO13 by Materials Project. United States. doi:10.17188/1269546.
The Materials Project. 2020. "Materials Data on Na3B6PO13 by Materials Project". United States. doi:10.17188/1269546. https://www.osti.gov/servlets/purl/1269546. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269546,
title = {Materials Data on Na3B6PO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3B6PO13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent PO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.72 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. There is one shorter (1.42 Å) and three longer (1.50 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms.},
doi = {10.17188/1269546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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