DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na3Gd(PO4)2 by Materials Project

Abstract

Na3Gd(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.35–2.83 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 2.40–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the fourth 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 2.34–2.90 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 2.26–3.00 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.79 Å.more » In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1203147
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; Na3Gd(PO4)2; Gd-Na-O-P
OSTI Identifier:
1662679
DOI:
https://doi.org/10.17188/1662679

Citation Formats

The Materials Project. Materials Data on Na3Gd(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662679.
The Materials Project. Materials Data on Na3Gd(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662679
The Materials Project. 2020. "Materials Data on Na3Gd(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662679. https://www.osti.gov/servlets/purl/1662679. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1662679,
title = {Materials Data on Na3Gd(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Gd(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first 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 2.35–2.83 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 2.40–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the fourth 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 2.34–2.90 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 2.26–3.00 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.79 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom.},
doi = {10.17188/1662679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}