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

Title: Materials Data on ZnP14Pb by Materials Project

Abstract

ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.44–2.50 Å. Pb2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.08 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the third P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.22 Å. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Pb2+, and twomore » P+0.29- atoms. Both P–P bond lengths are 2.20 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.« less

Publication Date:
Other Number(s):
mp-1197426
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; ZnP14Pb; P-Pb-Zn
OSTI Identifier:
1744331
DOI:
https://doi.org/10.17188/1744331

Citation Formats

The Materials Project. Materials Data on ZnP14Pb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744331.
The Materials Project. Materials Data on ZnP14Pb by Materials Project. United States. doi:https://doi.org/10.17188/1744331
The Materials Project. 2020. "Materials Data on ZnP14Pb by Materials Project". United States. doi:https://doi.org/10.17188/1744331. https://www.osti.gov/servlets/purl/1744331. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744331,
title = {Materials Data on ZnP14Pb by Materials Project},
author = {The Materials Project},
abstractNote = {ZnPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Zn–P bond distances ranging from 2.44–2.50 Å. Pb2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.08 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. In the third P+0.29- site, P+0.29- is bonded to one Zn2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PZnP2Pb tetrahedra. Both P–P bond lengths are 2.22 Å. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a 4-coordinate geometry to one Zn2+, one Pb2+, and two P+0.29- atoms. Both P–P bond lengths are 2.20 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.23 Å. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.},
doi = {10.17188/1744331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}