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Title: Materials Data on ZnAg2P2O7 by Materials Project

Abstract

Ag2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.77 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.85 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded inmore » a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-16102
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; ZnAg2P2O7; Ag-O-P-Zn
OSTI Identifier:
1191565
DOI:
https://doi.org/10.17188/1191565

Citation Formats

The Materials Project. Materials Data on ZnAg2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191565.
The Materials Project. Materials Data on ZnAg2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1191565
The Materials Project. 2020. "Materials Data on ZnAg2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1191565. https://www.osti.gov/servlets/purl/1191565. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191565,
title = {Materials Data on ZnAg2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.77 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.85 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1191565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}