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Title: Materials Data on Na3Sc2(PO4)3 by Materials Project

Abstract

Na3Sc2(PO4)3 is Esseneite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.99 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-555608
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; Na3Sc2(PO4)3; Na-O-P-Sc
OSTI Identifier:
1268903
DOI:
https://doi.org/10.17188/1268903

Citation Formats

The Materials Project. Materials Data on Na3Sc2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268903.
The Materials Project. Materials Data on Na3Sc2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1268903
The Materials Project. 2020. "Materials Data on Na3Sc2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1268903. https://www.osti.gov/servlets/purl/1268903. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268903,
title = {Materials Data on Na3Sc2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Sc2(PO4)3 is Esseneite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.99 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Sc–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom.},
doi = {10.17188/1268903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}