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Title: Materials Data on NaScP2O7 by Materials Project

Abstract

NaScP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.02 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the secondmore » O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sc3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1200860
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; NaScP2O7; Na-O-P-Sc
OSTI Identifier:
1743907
DOI:
https://doi.org/10.17188/1743907

Citation Formats

The Materials Project. Materials Data on NaScP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743907.
The Materials Project. Materials Data on NaScP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1743907
The Materials Project. 2020. "Materials Data on NaScP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1743907. https://www.osti.gov/servlets/purl/1743907. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1743907,
title = {Materials Data on NaScP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaScP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.02 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sc3+, and one P5+ atom.},
doi = {10.17188/1743907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}