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Title: Materials Data on NaAs3(PbO3)4 by Materials Project

Abstract

NaAs3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.03 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bondmore » geometry to one Na1+, two equivalent Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1220871
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; NaAs3(PbO3)4; As-Na-O-Pb
OSTI Identifier:
1707161
DOI:
https://doi.org/10.17188/1707161

Citation Formats

The Materials Project. Materials Data on NaAs3(PbO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707161.
The Materials Project. Materials Data on NaAs3(PbO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1707161
The Materials Project. 2020. "Materials Data on NaAs3(PbO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1707161. https://www.osti.gov/servlets/purl/1707161. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1707161,
title = {Materials Data on NaAs3(PbO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAs3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.03 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom.},
doi = {10.17188/1707161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}