DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2TcC2S4NO4 by Materials Project

Abstract

K2TcC2NS4O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.51 Å. There are a spread of K–O bond distances ranging from 2.76–2.90 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.89–3.04 Å. Tc1+ is bonded in a 1-coordinate geometry to one N5+ and four S2- atoms. The Tc–N bond length is 1.65 Å. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. Theremore » is one shorter (1.78 Å) and one longer (1.83 Å) C–S bond length. The C–O bond length is 1.22 Å. N5+ is bonded in a single-bond geometry to one Tc1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+, one C4+, and one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Tc1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+ and one O2- atom. The S–O bond length is 1.54 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Tc1+, and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181454
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; K2TcC2S4NO4; C-K-N-O-S-Tc
OSTI Identifier:
1689106
DOI:
https://doi.org/10.17188/1689106

Citation Formats

The Materials Project. Materials Data on K2TcC2S4NO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689106.
The Materials Project. Materials Data on K2TcC2S4NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1689106
The Materials Project. 2019. "Materials Data on K2TcC2S4NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1689106. https://www.osti.gov/servlets/purl/1689106. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1689106,
title = {Materials Data on K2TcC2S4NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TcC2NS4O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.51 Å. There are a spread of K–O bond distances ranging from 2.76–2.90 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.51 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.89–3.04 Å. Tc1+ is bonded in a 1-coordinate geometry to one N5+ and four S2- atoms. The Tc–N bond length is 1.65 Å. There are a spread of Tc–S bond distances ranging from 2.39–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.78 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.78 Å) and one longer (1.83 Å) C–S bond length. The C–O bond length is 1.22 Å. N5+ is bonded in a single-bond geometry to one Tc1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+, one C4+, and one O2- atom. The S–O bond length is 1.53 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Tc1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Tc1+ and one O2- atom. The S–O bond length is 1.54 Å. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Tc1+, and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom.},
doi = {10.17188/1689106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}