Materials Data on CuH4C2S2(NO)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1681471· OSTI ID:1681471

CuC2H4S2(NO)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CuC2H4S2(NO)2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Cu–N bond length. Both Cu–S bond lengths are 2.75 Å. There are one shorter (2.24 Å) and one longer (2.36 Å) Cu–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu2+ and one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1681471
• Report Number(s): mp-1203898
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cu-H-N-O-S
CuH4C2S2(NO)2
crystal structure