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DOE OSTI2020

Materials Data on PtN3O4 by Materials Project

(PtON1)3N2NONO2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitric acid molecules, two nitrous acid molecules, two nitroxyl molecules, and two PtON1 clusters. In each PtON1 cluster, there are three inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a 3-coordinate geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.75 Å. There are one shorter (1.94 Å) and one longer (2.10 Å) Pt–O bond lengths. In the second Pt5+ site, Pt5+ is bonded in a distorted T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.74 Å. There are one shorter (1.89 Å) and one longer (2.14 Å) Pt–O bond lengths. In the third Pt5+ site, Pt5+ is bonded in a T-shaped geometry to one N1+ and two O2- atoms. The Pt–N bond length is 1.72 Å. There is one shorter (1.86 Å) and one longer (2.04 Å) Pt–O bond length. There are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. In the third N1+ site, N1+ is bonded in a single-bond geometry to one Pt5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pt5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Pt5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pt5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg6(N3O13)2 by Materials Project

MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5(NO8)2 by Materials Project

(ZnO2)5(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two ZnO2 sheets oriented in the (1, 0, 0) direction. In each ZnO2 sheet, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Zn–O bond distances ranging from 1.89–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7AuN4O15 by Materials Project

Au(NO3)4H5O2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four chebi:30328 molecules, four molecular hydrogen;dihydrate molecules, and four water molecules.

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Materials Data on SiN4(OF2)3 by Materials Project

(N2)3(SiF6)2(NO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four nitric acid molecules, and four SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO4 by Materials Project

(NO3)2O2 is Modderite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeNO6 by Materials Project

Bi(TeO3)(NO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.87 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuN2O11 by Materials Project

(PuO4)2(NO3)4O2 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules, two water molecules, and two PuO4 clusters. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom.

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Materials Data on RhN7ClO6 by Materials Project

RhNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two RhNCl clusters. In each RhNCl cluster, Rh4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.57 Å. N+1.29+ is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Rh4+ atom.

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Materials Data on Hg4N3O10 by Materials Project

Hg3OHgNO3(NO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules, eight nitrooxymercury molecules, and eight Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.14 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.11 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. O2- is bonded in a trigonal planar geometry to three Hg+1.75+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CoN5O9 by Materials Project

Co(NO)2NO(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four nitroxyl molecules, and four Co(NO)2 clusters. In each Co(NO)2 cluster, Co3+ is bonded in a trigonal non-coplanar geometry to two N3+ and one O2- atom. There is one shorter (1.58 Å) and one longer (1.59 Å) Co–N bond length. The Co–O bond length is 1.91 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NO7)2 by Materials Project

UO8(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four UO8 clusters. In each UO8 cluster, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.81–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a water-like geometry to one U and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pb2Se2(NO7)2 by Materials Project

Cu3Pb2(SeO4)2(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of eight nitric acid molecules and two Cu3Pb2(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cu3Pb2(SeO4)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.54 Å. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.54 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NO6)2 by Materials Project

CoO6(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and eight nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(N3O5)2 by Materials Project

(N2)2(NO3)2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight nitric acid molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuN7ClO6 by Materials Project

RuNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, two azanylidyne(chloro)ruthenium molecules, and four nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6N8O49 by Materials Project

Y6N6O41(NO3)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, one oxygen molecule, and one Y6N6O41 cluster. In the Y6N6O41 cluster, there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.21–2.64 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–3.07 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.96 Å. There are three inequivalent N sites. In the first N site, 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. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one O atom. The O–O bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y and one O atom. The O–O bond length is 1.99 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one N atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to six Y and two equivalent O atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Y atom. In the nineteenth O site, O is bonded in a water-like geometry to two O atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Y and one N atom.

36 MATERIALS SCIENCE↗
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Materials Data on H16PdC4S4(N5O3)2 by Materials Project

PdC4H16(N2S)4(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one PdC4H16(N2S)4 cluster. In the PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–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 N+1.40- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.76 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.40- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- 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 fourth N+1.40- site, N+1.40- 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. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.

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