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Title: Materials Data on Ca6Pb2SeN by Materials Project

Abstract

Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Pb, one N, and one Se atom. All Ca–Pb bond lengths are 3.69 Å. The Ca–N bond length is 2.40 Å. The Ca–Se bond length is 2.80 Å. Pb is bonded to twelve equivalent Ca atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent PbCa12 cuboctahedra, faces with six equivalent PbCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent SeCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent SeCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six equivalent Ca atoms to form SeCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-989582
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; Ca6Pb2SeN; Ca-N-Pb-Se
OSTI Identifier:
1316880
DOI:
https://doi.org/10.17188/1316880

Citation Formats

The Materials Project. Materials Data on Ca6Pb2SeN by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1316880.
The Materials Project. Materials Data on Ca6Pb2SeN by Materials Project. United States. doi:https://doi.org/10.17188/1316880
The Materials Project. 2017. "Materials Data on Ca6Pb2SeN by Materials Project". United States. doi:https://doi.org/10.17188/1316880. https://www.osti.gov/servlets/purl/1316880. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1316880,
title = {Materials Data on Ca6Pb2SeN by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Pb, one N, and one Se atom. All Ca–Pb bond lengths are 3.69 Å. The Ca–N bond length is 2.40 Å. The Ca–Se bond length is 2.80 Å. Pb is bonded to twelve equivalent Ca atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent PbCa12 cuboctahedra, faces with six equivalent PbCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent SeCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent SeCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six equivalent Ca atoms to form SeCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1316880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}