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Title: Materials Data on K3TcC4(N2O)2 by Materials Project

Abstract

K3TcC4(N2O)2 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- and two equivalent O2- atoms to form KN4O2 octahedra that share corners with two equivalent TcC4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.92 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. Both K–O bond lengths are 2.90 Å. Tc3- is bonded to four C4+ and two equivalent O2- atoms to form TcC4O2 octahedra that share corners with two equivalent KN4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. All Tc–C bond lengths are 2.13 Å. Both Tc–O bond lengths are 1.79 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. In the secondmore » C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one Tc3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1103993
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; K3TcC4(N2O)2; C-K-N-O-Tc
OSTI Identifier:
1711679
DOI:
https://doi.org/10.17188/1711679

Citation Formats

The Materials Project. Materials Data on K3TcC4(N2O)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1711679.
The Materials Project. Materials Data on K3TcC4(N2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711679
The Materials Project. 2018. "Materials Data on K3TcC4(N2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711679. https://www.osti.gov/servlets/purl/1711679. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1711679,
title = {Materials Data on K3TcC4(N2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TcC4(N2O)2 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- and two equivalent O2- atoms to form KN4O2 octahedra that share corners with two equivalent TcC4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.92 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. Both K–O bond lengths are 2.90 Å. Tc3- is bonded to four C4+ and two equivalent O2- atoms to form TcC4O2 octahedra that share corners with two equivalent KN4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. All Tc–C bond lengths are 2.13 Å. Both Tc–O bond lengths are 1.79 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one Tc3- atom.},
doi = {10.17188/1711679},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}