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Title: Materials Data on Zn3BPO7 by Materials Project

Abstract

Zn3BPO7 crystallizes in the monoclinic Cm 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 two equivalent ZnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.55 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one ZnO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids.more » There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 Zn2+ and one B3+ 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 three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557343
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; Zn3BPO7; B-O-P-Zn
OSTI Identifier:
1269794
DOI:
10.17188/1269794

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn3BPO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269794.
Persson, Kristin, & Project, Materials. Materials Data on Zn3BPO7 by Materials Project. United States. doi:10.17188/1269794.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn3BPO7 by Materials Project". United States. doi:10.17188/1269794. https://www.osti.gov/servlets/purl/1269794. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1269794,
title = {Materials Data on Zn3BPO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn3BPO7 crystallizes in the monoclinic Cm 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 two equivalent ZnO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.18 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.55 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one ZnO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.14 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO5 square pyramids and corners with two equivalent ZnO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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 Zn2+ and one B3+ 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 three Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.},
doi = {10.17188/1269794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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