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Title: Materials Data on Zn2P2O7 by Materials Project

Abstract

Zn2P2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with six ZnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In themore » third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-559319
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; Zn2P2O7; O-P-Zn
OSTI Identifier:
1270802
DOI:
https://doi.org/10.17188/1270802

Citation Formats

The Materials Project. Materials Data on Zn2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270802.
The Materials Project. Materials Data on Zn2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270802
The Materials Project. 2020. "Materials Data on Zn2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270802. https://www.osti.gov/servlets/purl/1270802. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270802,
title = {Materials Data on Zn2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2P2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with six ZnO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with five ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom.},
doi = {10.17188/1270802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}