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Title: Materials Data on KPtBr3N by Materials Project

Abstract

KPtNBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNBr3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–Br bond lengths. Pt5+ is bonded in a distorted square co-planar geometry to one N3- and three Br1- atoms. The Pt–N bond length is 1.74 Å. There are two shorter (2.48 Å) and one longer (2.65 Å) Pt–Br bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing BrK4Pt square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1211422
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; KPtBr3N; Br-K-N-Pt
OSTI Identifier:
1683940
DOI:
https://doi.org/10.17188/1683940

Citation Formats

The Materials Project. Materials Data on KPtBr3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683940.
The Materials Project. Materials Data on KPtBr3N by Materials Project. United States. doi:https://doi.org/10.17188/1683940
The Materials Project. 2020. "Materials Data on KPtBr3N by Materials Project". United States. doi:https://doi.org/10.17188/1683940. https://www.osti.gov/servlets/purl/1683940. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1683940,
title = {Materials Data on KPtBr3N by Materials Project},
author = {The Materials Project},
abstractNote = {KPtNBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two KPtNBr3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–Br bond lengths. Pt5+ is bonded in a distorted square co-planar geometry to one N3- and three Br1- atoms. The Pt–N bond length is 1.74 Å. There are two shorter (2.48 Å) and one longer (2.65 Å) Pt–Br bond lengths. N3- is bonded in a single-bond geometry to one Pt5+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pt5+ atom to form a mixture of edge and corner-sharing BrK4Pt square pyramids. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt5+ atom.},
doi = {10.17188/1683940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}