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Title: Materials Data on Zn2BiPO6 by Materials Project

Abstract

BiZn2PO6 crystallizes in the orthorhombic Pnma 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 three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms tomore » form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zn2+, two equivalent Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554906
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; Zn2BiPO6; Bi-O-P-Zn
OSTI Identifier:
1268247
DOI:
10.17188/1268247

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2BiPO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268247.
Persson, Kristin, & Project, Materials. Materials Data on Zn2BiPO6 by Materials Project. United States. doi:10.17188/1268247.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2BiPO6 by Materials Project". United States. doi:10.17188/1268247. https://www.osti.gov/servlets/purl/1268247. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268247,
title = {Materials Data on Zn2BiPO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BiZn2PO6 crystallizes in the orthorhombic Pnma 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 three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zn2+, two equivalent Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Bi3+, and one P5+ atom.},
doi = {10.17188/1268247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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