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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuH20C2S3(NO)8 by Materials Project

CuC2H12(N4S)2(H2O)4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, sixteen water molecules, and four CuC2H12(N4S)2 clusters. In each CuC2H12(N4S)2 cluster, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two S2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Cu–N bond lengths. There are one shorter (2.25 Å) and one longer (2.27 Å) Cu–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are eight inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a distorted water-like geometry to one N1- and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.04 Å. In the fifth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the sixth N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the seventh N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. In the eighth N1- site, N1- is bonded in a distorted trigonal planar geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH7C3SN3O4 by Materials Project

CuC3H3S(NO)3H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two CuC3H3S(NO)3 ribbons oriented in the (0, 0, 1) direction. In each CuC3H3S(NO)3 ribbon, Cu2+ is bonded in a rectangular see-saw-like geometry to two N3-, one S2-, and one O2- atom. There are one shorter (1.98 Å) and one longer (2.07 Å) Cu–N bond lengths. The Cu–S bond length is 2.32 Å. The Cu–O bond length is 1.95 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to one N3-, one S2-, and one O2- atom. The C–N bond length is 1.33 Å. The C–S bond length is 1.68 Å. The C–O bond length is 1.37 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.09 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C+3.33+, and one N3- atom. The N–N bond length is 1.30 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one N3-, and one O2- atom. The N–O bond length is 1.49 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33+ 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 single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one Cu2+ and one C+3.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C+3.33+ and one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12C3SN6O7 by Materials Project

CuC3N6H12SO7 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CuC3N6H12SO7 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+1.67- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.29 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H26C6S7N12O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2H13C2S2NO11 by Materials Project

(CH3)2Cu2H5S2O11NH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight medicinal charcoal molecules; and two Cu2H5S2O11 sheets oriented in the (0, 1, 0) direction. In each Cu2H5S2O11 sheet, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.96–2.70 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. There are five 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗