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Title: Materials Data on CdP14Pb by Materials Project

Abstract

CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.01 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two P+0.29- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two equivalent P+0.29- atoms. Both P–P bond lengths are 2.18 Å. In the third P+0.29- site, P+0.29- is bonded in a distorted see-saw-like geometry to four P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.54 Å. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are onemore » shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to one Cd2+ and three P+0.29- atoms to form distorted corner-sharing PCdP3 tetrahedra. The P–P bond length is 2.18 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. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. 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

Authors:
Publication Date:
Other Number(s):
mp-1201248
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; CdP14Pb; Cd-P-Pb
OSTI Identifier:
1749411
DOI:
https://doi.org/10.17188/1749411

Citation Formats

The Materials Project. Materials Data on CdP14Pb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749411.
The Materials Project. Materials Data on CdP14Pb by Materials Project. United States. doi:https://doi.org/10.17188/1749411
The Materials Project. 2020. "Materials Data on CdP14Pb by Materials Project". United States. doi:https://doi.org/10.17188/1749411. https://www.osti.gov/servlets/purl/1749411. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749411,
title = {Materials Data on CdP14Pb by Materials Project},
author = {The Materials Project},
abstractNote = {CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.67–2.98 Å. Pb2+ is bonded in a 4-coordinate geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.82–3.01 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two P+0.29- atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to one Pb2+ and two equivalent P+0.29- atoms. Both P–P bond lengths are 2.18 Å. In the third P+0.29- site, P+0.29- is bonded in a distorted see-saw-like geometry to four P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.22–2.54 Å. In the fourth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) P–P bond lengths. In the sixth P+0.29- site, P+0.29- is bonded to one Cd2+ and three P+0.29- atoms to form distorted corner-sharing PCdP3 tetrahedra. The P–P bond length is 2.18 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. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. 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 = {10.17188/1749411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}