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Title: Materials Data on Zn3TeAs2Pb3O14 by Materials Project

Abstract

Pb3TeZn3As2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the third O2- site, O2-more » is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-558298
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; Zn3TeAs2Pb3O14; As-O-Pb-Te-Zn
OSTI Identifier:
1270267
DOI:
https://doi.org/10.17188/1270267

Citation Formats

The Materials Project. Materials Data on Zn3TeAs2Pb3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270267.
The Materials Project. Materials Data on Zn3TeAs2Pb3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1270267
The Materials Project. 2020. "Materials Data on Zn3TeAs2Pb3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1270267. https://www.osti.gov/servlets/purl/1270267. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270267,
title = {Materials Data on Zn3TeAs2Pb3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3TeZn3As2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one As5+ atom.},
doi = {10.17188/1270267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}