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Title: Materials Data on BaNaY2(PO4)2 by Materials Project

Abstract

NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with six equivalent YO7 hexagonal pyramids. There are six shorter (2.67 Å) and six longer (3.11 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form YO7 hexagonal pyramids that share corners with six equivalent YO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.49 Å) and six longer (2.73 Å) Y–O bond lengths. P+3.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent YO7 hexagonal pyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinatemore » geometry to three equivalent Ba2+, one Y3+, and one P+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, two equivalent Y3+, and one P+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-1214445
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; BaNaY2(PO4)2; Ba-Na-O-P-Y
OSTI Identifier:
1709151
DOI:
https://doi.org/10.17188/1709151

Citation Formats

The Materials Project. Materials Data on BaNaY2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1709151.
The Materials Project. Materials Data on BaNaY2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1709151
The Materials Project. 2020. "Materials Data on BaNaY2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1709151. https://www.osti.gov/servlets/purl/1709151. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1709151,
title = {Materials Data on BaNaY2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with six equivalent YO7 hexagonal pyramids. There are six shorter (2.67 Å) and six longer (3.11 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form YO7 hexagonal pyramids that share corners with six equivalent YO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.49 Å) and six longer (2.73 Å) Y–O bond lengths. P+3.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent YO7 hexagonal pyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one P+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, two equivalent Y3+, and one P+3.50+ atom.},
doi = {10.17188/1709151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}