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Title: Materials Data on P7Pb by Materials Project

Abstract

PbP7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 3-coordinate geometry to three P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.87–3.03 Å. There are seven inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two P+0.29- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.24–2.26 Å. In the third 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 fourth P+0.29- site, P+0.29- is bonded in a 3-coordinate geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the fifth P+0.29- site, P+0.29- is bonded in a distorted T-shaped geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to two equivalent Pb2+ and two P+0.29- atoms tomore » form distorted corner-sharing PP2Pb2 trigonal pyramids. In the seventh P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to three P+0.29- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201560
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; P7Pb; P-Pb
OSTI Identifier:
1740573
DOI:
https://doi.org/10.17188/1740573

Citation Formats

The Materials Project. Materials Data on P7Pb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740573.
The Materials Project. Materials Data on P7Pb by Materials Project. United States. doi:https://doi.org/10.17188/1740573
The Materials Project. 2020. "Materials Data on P7Pb by Materials Project". United States. doi:https://doi.org/10.17188/1740573. https://www.osti.gov/servlets/purl/1740573. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1740573,
title = {Materials Data on P7Pb by Materials Project},
author = {The Materials Project},
abstractNote = {PbP7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in a 3-coordinate geometry to three P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.87–3.03 Å. There are seven inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two P+0.29- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.24–2.26 Å. In the third 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 fourth P+0.29- site, P+0.29- is bonded in a 3-coordinate geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the fifth P+0.29- site, P+0.29- is bonded in a distorted T-shaped geometry to three P+0.29- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to two equivalent Pb2+ and two P+0.29- atoms to form distorted corner-sharing PP2Pb2 trigonal pyramids. In the seventh P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to three P+0.29- atoms.},
doi = {10.17188/1740573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}