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Title: Materials Data on BaNa2Mg(PO4)2 by Materials Project

Abstract

Na2BaMgP2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.81 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded inmore » a 2-coordinate geometry to three equivalent Na1+, one Ba2+, one Mg2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1019551
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; BaNa2Mg(PO4)2; Ba-Mg-Na-O-P
OSTI Identifier:
1350885
DOI:
10.17188/1350885

Citation Formats

The Materials Project. Materials Data on BaNa2Mg(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350885.
The Materials Project. Materials Data on BaNa2Mg(PO4)2 by Materials Project. United States. doi:10.17188/1350885.
The Materials Project. 2020. "Materials Data on BaNa2Mg(PO4)2 by Materials Project". United States. doi:10.17188/1350885. https://www.osti.gov/servlets/purl/1350885. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1350885,
title = {Materials Data on BaNa2Mg(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BaMgP2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.81 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, three equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+, one Ba2+, one Mg2+, and one P5+ atom.},
doi = {10.17188/1350885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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