U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1211422
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Br-K-N-Pt; KPtBr3N; crystal structure
- OSTI Identifier:
- 1683940
- DOI:
- https://doi.org/10.17188/1683940
Citation Formats
Materials Data on KPtBr3N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1683940.
Materials Data on KPtBr3N by Materials Project. United States. doi:https://doi.org/10.17188/1683940
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},
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}
}