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Title: Materials Data on Na6Fe2B4AsO16 by Materials Project

Abstract

Na6Fe2B4AsO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Na and one As atom to form edge-sharing ONa3As trigonal pyramids.

Publication Date:
Other Number(s):
mp-770768
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; Na6Fe2B4AsO16; As-B-Fe-Na-O
OSTI Identifier:
1300083
DOI:
10.17188/1300083

Citation Formats

The Materials Project. Materials Data on Na6Fe2B4AsO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300083.
The Materials Project. Materials Data on Na6Fe2B4AsO16 by Materials Project. United States. doi:10.17188/1300083.
The Materials Project. 2020. "Materials Data on Na6Fe2B4AsO16 by Materials Project". United States. doi:10.17188/1300083. https://www.osti.gov/servlets/purl/1300083. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300083,
title = {Materials Data on Na6Fe2B4AsO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Fe2B4AsO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–87°. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Na and one As atom to form edge-sharing ONa3As trigonal pyramids.},
doi = {10.17188/1300083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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