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Title: Materials Data on Zn2P2O7 by Materials Project

Abstract

Zn2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with three ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.06–2.25 Å. In the third 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 equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.12 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 corners with three equivalent ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedramore » tilt angles range from 39–52°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542331
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:
1266500
DOI:
10.17188/1266500

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266500.
Persson, Kristin, & Project, Materials. Materials Data on Zn2P2O7 by Materials Project. United States. doi:10.17188/1266500.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2P2O7 by Materials Project". United States. doi:10.17188/1266500. https://www.osti.gov/servlets/purl/1266500. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266500,
title = {Materials Data on Zn2P2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with three ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.06–2.25 Å. In the third 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 equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.12 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 corners with three equivalent ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–52°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1266500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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