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Title: Materials Data on Zn2P2O7 by Materials Project

Abstract

Zn2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-551741
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; Zn2P2O7; O-P-Zn
OSTI Identifier:
1267507
DOI:
10.17188/1267507

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267507.
Persson, Kristin, & Project, Materials. Materials Data on Zn2P2O7 by Materials Project. United States. doi:10.17188/1267507.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2P2O7 by Materials Project". United States. doi:10.17188/1267507. https://www.osti.gov/servlets/purl/1267507. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267507,
title = {Materials Data on Zn2P2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.},
doi = {10.17188/1267507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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