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Title: Materials Data on K9CuS8(NO9)2 by Materials Project

Abstract

CuK9S4(NO9)2(S)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four copper molecules, sixteen hydrogen sulfide molecules, and one K9S4(NO9)2 framework. In the K9S4(NO9)2 framework, there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to sevenmore » O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the seventh K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1199172
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K9CuS8(NO9)2; Cu-K-N-O-S
OSTI Identifier:
1729393
DOI:
https://doi.org/10.17188/1729393

Citation Formats

The Materials Project. Materials Data on K9CuS8(NO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729393.
The Materials Project. Materials Data on K9CuS8(NO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729393
The Materials Project. 2020. "Materials Data on K9CuS8(NO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729393. https://www.osti.gov/servlets/purl/1729393. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729393,
title = {Materials Data on K9CuS8(NO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuK9S4(NO9)2(S)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four copper molecules, sixteen hydrogen sulfide molecules, and one K9S4(NO9)2 framework. In the K9S4(NO9)2 framework, there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the seventh K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom.},
doi = {10.17188/1729393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}