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Title: Materials Data on Cs2PbN2(ClO3)2 by Materials Project

Abstract

Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1193131
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; Cs2PbN2(ClO3)2; Cl-Cs-N-O-Pb
OSTI Identifier:
1654933
DOI:
https://doi.org/10.17188/1654933

Citation Formats

The Materials Project. Materials Data on Cs2PbN2(ClO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654933.
The Materials Project. Materials Data on Cs2PbN2(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654933
The Materials Project. 2020. "Materials Data on Cs2PbN2(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654933. https://www.osti.gov/servlets/purl/1654933. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1654933,
title = {Materials Data on Cs2PbN2(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.},
doi = {10.17188/1654933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}