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Title: Materials Data on NaScAs2O7 by Materials Project

Abstract

NaScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There is three shorter (1.70 Å) and one longer (1.80 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distortedmore » bent 120 degrees geometry to two equivalent As5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-550925
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; NaScAs2O7; As-Na-O-Sc
OSTI Identifier:
1267446
DOI:
10.17188/1267446

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaScAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267446.
Persson, Kristin, & Project, Materials. Materials Data on NaScAs2O7 by Materials Project. United States. doi:10.17188/1267446.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaScAs2O7 by Materials Project". United States. doi:10.17188/1267446. https://www.osti.gov/servlets/purl/1267446. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267446,
title = {Materials Data on NaScAs2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There is three shorter (1.70 Å) and one longer (1.80 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Sc3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms.},
doi = {10.17188/1267446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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