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Title: Materials Data on Ba3NbAs3O by Materials Project

Abstract

Ba3NbAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.58 Å. The Ba–O bond length is 2.68 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent NbAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one NbAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.70 Å. Nb5+ is bonded to three As3- and one O2- atom to form distorted NbAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–As bond lengths. The Nb–O bond length is 1.91 Å. There are two inequivalent As3- sites. In the first As3- site, As3-more » is bonded to five Ba2+ and one Nb5+ atom to form AsBa5Nb octahedra that share corners with two equivalent AsBa5Nb octahedra, corners with four equivalent OBa3Nb tetrahedra, edges with ten AsBa5Nb octahedra, and an edgeedge with one OBa3Nb tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Nb5+ atom to form distorted AsBa5Nb octahedra that share corners with six equivalent AsBa5Nb octahedra, corners with two equivalent OBa3Nb tetrahedra, edges with eight AsBa5Nb octahedra, and edges with two equivalent OBa3Nb tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Nb5+ atom to form OBa3Nb tetrahedra that share corners with eight AsBa5Nb octahedra and edges with five AsBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 23–75°.« less

Publication Date:
Other Number(s):
mp-18177
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; Ba3NbAs3O; As-Ba-Nb-O
OSTI Identifier:
1192951
DOI:
https://doi.org/10.17188/1192951

Citation Formats

The Materials Project. Materials Data on Ba3NbAs3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192951.
The Materials Project. Materials Data on Ba3NbAs3O by Materials Project. United States. doi:https://doi.org/10.17188/1192951
The Materials Project. 2020. "Materials Data on Ba3NbAs3O by Materials Project". United States. doi:https://doi.org/10.17188/1192951. https://www.osti.gov/servlets/purl/1192951. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1192951,
title = {Materials Data on Ba3NbAs3O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3NbAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five As3- and one O2- atom. There are a spread of Ba–As bond distances ranging from 3.32–3.58 Å. The Ba–O bond length is 2.68 Å. In the second Ba2+ site, Ba2+ is bonded to five As3- and one O2- atom to form distorted BaAs5O octahedra that share corners with two equivalent BaAs5O octahedra, corners with four equivalent NbAs3O tetrahedra, edges with two equivalent BaAs5O octahedra, and an edgeedge with one NbAs3O tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–As bond distances ranging from 3.26–3.45 Å. The Ba–O bond length is 2.70 Å. Nb5+ is bonded to three As3- and one O2- atom to form distorted NbAs3O tetrahedra that share corners with four equivalent BaAs5O octahedra and an edgeedge with one BaAs5O octahedra. The corner-sharing octahedra tilt angles range from 11–81°. There are one shorter (2.49 Å) and two longer (2.50 Å) Nb–As bond lengths. The Nb–O bond length is 1.91 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ba2+ and one Nb5+ atom to form AsBa5Nb octahedra that share corners with two equivalent AsBa5Nb octahedra, corners with four equivalent OBa3Nb tetrahedra, edges with ten AsBa5Nb octahedra, and an edgeedge with one OBa3Nb tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second As3- site, As3- is bonded to five Ba2+ and one Nb5+ atom to form distorted AsBa5Nb octahedra that share corners with six equivalent AsBa5Nb octahedra, corners with two equivalent OBa3Nb tetrahedra, edges with eight AsBa5Nb octahedra, and edges with two equivalent OBa3Nb tetrahedra. The corner-sharing octahedra tilt angles range from 5–58°. O2- is bonded to three Ba2+ and one Nb5+ atom to form OBa3Nb tetrahedra that share corners with eight AsBa5Nb octahedra and edges with five AsBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 23–75°.},
doi = {10.17188/1192951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}