Materials Data on CuH16C6S4(NO)6 by Materials Project
(CH3)5Cu2C5N8H10S7O9C2N2H5SNH2NO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, ten hydrogen carbon molecules, two C2N2H5S clusters, two Cu2C5N8H10S7O9 clusters, and two NO3 clusters. In each C2N2H5S cluster, there are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.64 Å. The C–S bond length is 1.75 Å. In the second C+3.33+ site, C+3.33+ is bonded in a 2-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 2.11 Å. There are a spread of C–H bond distances ranging from 0.94–1.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two C+3.33+, one N3-, and one H1+ atom. The N–N bond length is 1.39 Å. The N–H bond length is 1.56 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one N3- and two H1+ atoms. There is one shorter (0.64 Å) and one longer (1.42 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N3- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. S2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In each Cu2C5N8H10S7O9 cluster, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to one N3-, one S2-, and one O2- atom. The Cu–N bond length is 2.00 Å. The Cu–S bond length is 2.00 Å. The Cu–O bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to one N3-, one S2-, and one O2- atom. The Cu–N bond length is 2.08 Å. The Cu–S bond length is 2.07 Å. The Cu–O bond length is 2.34 Å. There are five inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.36 Å. There are a spread of C–H bond distances ranging from 1.05–1.60 Å. In the second C+3.33+ site, C+3.33+ is bonded in a 2-coordinate geometry to one N3- and two S2- atoms. The C–N bond length is 1.82 Å. There is one shorter (1.56 Å) and one longer (2.35 Å) C–S bond length. In the third C+3.33+ site, C+3.33+ is bonded in a 2-coordinate geometry to one N3- and two S2- atoms. The C–N bond length is 1.89 Å. There is one shorter (1.59 Å) and one longer (2.31 Å) C–S bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.39 Å. There are a spread of C–H bond distances ranging from 1.03–1.54 Å. In the fifth C+3.33+ site, C+3.33+ is bonded in a 2-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.65 Å. The C–S bond length is 1.75 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.13–1.93 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Cu2+ and two H1+ atoms. There is one shorter (0.88 Å) and one longer (1.33 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C+3.33+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–2.01 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two C+3.33+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to one Cu2+ and two H1+ atoms. There is one shorter (0.88 Å) and one longer (1.33 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one C+3.33+ and one S2- atom. The N–S bond length is 2.34 Å. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.12–1.95 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3-, one H1+, and one O2- atom. The H–H bond length is 1.25 Å. The H–O bond length is 1.31 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one H1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ atom. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Cu2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one O2- atom. The S–O bond length is 2.92 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C+3.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.33+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to one C+3.33+ and one O2- atom. The S–O bond length is 2.66 Å. In the sixth S2- site, S2- is bonded in a single-bond geometry to one Cu2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.33+, one N3-, and two O2- atoms. There are one shorter (2.51 Å) and one longer (3.08 Å) S–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one N3-, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one N3-, and two S2- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N3- and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one N3- and one H1+ atom. In each NO3 cluster, N3- is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 0.82–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1675514
- Report Number(s):
- mp-1198893
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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