DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaZnP2O7 by Materials Project

Abstract

BaZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.37 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. 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 two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2-more » site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14345
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; BaZnP2O7; Ba-O-P-Zn
OSTI Identifier:
1190624
DOI:
https://doi.org/10.17188/1190624

Citation Formats

The Materials Project. Materials Data on BaZnP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190624.
The Materials Project. Materials Data on BaZnP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1190624
The Materials Project. 2020. "Materials Data on BaZnP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1190624. https://www.osti.gov/servlets/purl/1190624. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190624,
title = {Materials Data on BaZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.37 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. 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 two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Zn2+, and one P5+ atom.},
doi = {10.17188/1190624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}