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Title: Materials Data on Ba2Zn3(PO)2 by Materials Project

Abstract

Ba2Zn3(PO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ba–P bond lengths are 3.41 Å. All Ba–O bond lengths are 2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.51 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1147550
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; Ba2Zn3(PO)2; Ba-O-P-Zn
OSTI Identifier:
1707053
DOI:
https://doi.org/10.17188/1707053

Citation Formats

The Materials Project. Materials Data on Ba2Zn3(PO)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1707053.
The Materials Project. Materials Data on Ba2Zn3(PO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707053
The Materials Project. 2018. "Materials Data on Ba2Zn3(PO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707053. https://www.osti.gov/servlets/purl/1707053. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1707053,
title = {Materials Data on Ba2Zn3(PO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Zn3(PO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ba–P bond lengths are 3.41 Å. All Ba–O bond lengths are 2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.51 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1707053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}