DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba3Zn3Te(PO7)2 by Materials Project

Abstract

Ba3Zn3Te(PO7)2 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.92 Å) and two longer (2.08 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–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 single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Te6+ atom. In the third O2- site, O2-more » is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1190416
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3Zn3Te(PO7)2; Ba-O-P-Te-Zn
OSTI Identifier:
1732101
DOI:
https://doi.org/10.17188/1732101

Citation Formats

The Materials Project. Materials Data on Ba3Zn3Te(PO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732101.
The Materials Project. Materials Data on Ba3Zn3Te(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732101
The Materials Project. 2020. "Materials Data on Ba3Zn3Te(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732101. https://www.osti.gov/servlets/purl/1732101. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732101,
title = {Materials Data on Ba3Zn3Te(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Zn3Te(PO7)2 is Esseneite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.92 Å) and two longer (2.08 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–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 single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1732101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}