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Title: Materials Data on Na3Y(PO4)2 by Materials Project

Abstract

Na3Y(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.36–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 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 2.32–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the fifth 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 2.36–2.95 Å. In the sixth 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 2.33–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bondedmore » in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. 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 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1210758
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3Y(PO4)2; Na-O-P-Y
OSTI Identifier:
1700976
DOI:
https://doi.org/10.17188/1700976

Citation Formats

The Materials Project. Materials Data on Na3Y(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1700976.
The Materials Project. Materials Data on Na3Y(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1700976
The Materials Project. 2020. "Materials Data on Na3Y(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1700976. https://www.osti.gov/servlets/purl/1700976. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1700976,
title = {Materials Data on Na3Y(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Y(PO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.36–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 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 2.32–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the fifth 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 2.36–2.95 Å. In the sixth 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 2.33–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. 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 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one P5+ atom.},
doi = {10.17188/1700976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}