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DOE OSTI2020

Materials Data on Co(NO5)2 by Materials Project

Co(NO5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co(NO5)2 cluster. Co is bonded in an octahedral geometry to six O atoms. There is four shorter (1.75 Å) and two longer (2.22 Å) Co–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 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 CoH32C8S4(NO5)2 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 CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and one CoH8(S2O5)2 sheet oriented in the (1, 0, 0) direction. In the CoH8(S2O5)2 sheet, Co2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Co–S bond lengths are 2.26 Å. Both Co–O bond lengths are 2.22 Å. There are four 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 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.76 Å. The H–O bond length is 1.13 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.01 Å. The H–O bond length is 1.03 Å. 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 are a spread of S–O bond distances ranging from 1.49–1.66 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two CoH8(S2O5)2 clusters. In each CoH8(S2O5)2 cluster, Co2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Co–S bond lengths are 2.49 Å. There are two shorter (2.15 Å) and two longer (2.18 Å) Co–O bond lengths. There are four 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Co2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4CoH4C4(NO5)2 by Materials Project

V4CoC4H4(NO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CoN2O4 octahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–O bond distances ranging from 1.67–2.04 Å. Co2+ is bonded to two N3- and four equivalent O2- atoms to form CoN2O4 octahedra that share corners with four equivalent VO5 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Co–N bond lengths. All Co–O bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.08 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Co2+ and two equivalent C atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10Se2(NO5)2 by Materials Project

CuH2(SeO5)2(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one CuH2(SeO5)2 cluster. In the CuH2(SeO5)2 cluster, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.90 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12PdC4(NO5)2 by Materials Project

Pd(CO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two Pd(CO2)4 clusters. In each Pd(CO2)4 cluster, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd4+ and one C+2.50+ atom.

36 MATERIALS SCIENCE↗