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DOE OSTI2020

Materials Data on Co(NO4)2 by Materials Project

Co(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(NO4)2 sheet oriented in the (1, 0, 0) direction. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.73–2.05 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Co and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuC4S4(NO6)2 by Materials Project

CuS4(NO4)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and one CuS4(NO4)2 cluster. In the CuS4(NO4)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.86 Å) and two longer (2.60 Å) Cu–O bond lengths. N3+ is bonded in a bent 150 degrees geometry to two S atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded in a water-like geometry to one N3+ and one O2- atom. The S–O bond length is 1.47 Å. In the second S site, S is bonded in a bent 120 degrees geometry to one N3+ and one O2- atom. The S–O bond length is 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.35 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH20C12S2(NO4)2 by Materials Project

NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. 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 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoP2C2(NO4)2 by Materials Project

CoAlCP2NO8CN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen cyanide molecules and one CoAlCP2NO8 framework. In the CoAlCP2NO8 framework, Co1+ is bonded to one N3- and five O2- atoms to form distorted CoNO5 octahedra that share corners with two equivalent CoNO5 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Co–N bond length is 2.25 Å. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoNO5 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoNO5 octahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one CoNO5 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Co1+ and one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(NO4)2 by Materials Project

Pd(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four Pd(NO4)2 clusters. Pd is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (2.13 Å) Pd–O bond length. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.24 Å) and one longer (1.33 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one Pd atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Pd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2(NO7)2 by Materials Project

Cu(NO4)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur trioxide molecules and two Cu(NO4)2 clusters. In each Cu(NO4)2 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.28 Å) Cu–O bond lengths. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.32 Å) N–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP2H10(NO4)2 by Materials Project

CoP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CoP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the CoP2N2H8O7 sheet, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are eight 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 1.00 Å. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4Pd(NO4)2 by Materials Project

PdH4(NO4)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four akos015951075 molecules. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.34 Å. 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 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH10S2(NO4)2 by Materials Project

VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are three 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 (1.02 Å) and one longer (1.58 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 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.

36 MATERIALS SCIENCE↗