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DOE OSTI2020

Materials Data on Th(NO4)4 by Materials Project

Th(N2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Th(N2O7)2 clusters. In each Th(N2O7)2 cluster, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.44–3.09 Å. There are four inequivalent N sites. In the first 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 1.21–1.31 Å. In the second 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 1.21–1.31 Å. 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 1.21–1.31 Å. In the fourth 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 1.21–1.31 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th 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 distorted water-like geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom.

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Materials Data on Np2Cr3(NO4)4 by Materials Project

Np2Cr3O16(N2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Np2Cr3O16 sheet oriented in the (0, 1, 1) direction. In the Np2Cr3O16 sheet, there are two inequivalent Np+6.50+ sites. In the first Np+6.50+ site, Np+6.50+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra, an edgeedge with one NpO7 pentagonal bipyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.45 Å. In the second Np+6.50+ site, Np+6.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np+6.50+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.50+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Np+6.50+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.50+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np+6.50+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.

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Materials Data on V2H15(NO4)3 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

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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.

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Materials Data on NiP2(NO4)2 by Materials Project

(NiP2O7)2N2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two NiP2O7 ribbons oriented in the (0, 0, 1) direction. In each NiP2O7 ribbon, Ni4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.89–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom.

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Materials Data on InH12S3(NO4)3 by Materials Project

In(SO4)3(NH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve ammonium molecules and two In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve 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 bent 150 degrees geometry to one In3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

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Materials Data on V3H8(NO4)2 by Materials Project

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Materials Data on ScSe3(NO4)3 by Materials Project

(Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom.

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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.

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Materials Data on Mo(NO4)2 by Materials Project

MoO2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoO2(NO3)2 ribbons oriented in the (0, 1, 0) direction. Mo6+ is bonded to seven O2- atoms to form distorted corner-sharing MoO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. There are eight 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 single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom.

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Materials Data on Sn4P3C(NO4)3 by Materials Project

CN3Sn4(PO4)3 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional and consists of four guanidine molecules and one Sn4(PO4)3 framework. In the Sn4(PO4)3 framework, there are four inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.13 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+3.50+ and one P5+ atom.

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Materials Data on V3(NO4)2 by Materials Project

V3O8N2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of four ammonia molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms.

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Materials Data on VTe(NO4)2 by Materials Project

VNTeO7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one VNTeO7 framework. In the VNTeO7 framework, V4+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share corners with two equivalent TeO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.13 Å. N4+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and an edgeedge with one TeO5 trigonal bipyramid. There are a spread of Te–O bond distances ranging from 1.82–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ and one O2- atom. The O–O bond length is 2.88 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+, one Te4+, and one O2- atom. The O–O bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one N4+ atom.

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Materials Data on VH16C4(NO4)3 by Materials Project

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Materials Data on Te2W(NO4)2 by Materials Project

(WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.

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DOE OSTI2020

Materials Data on CuS2(NO4)2 by Materials Project

Cu(SO4)2N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight ammonia molecules and one Cu(SO4)2 ribbon oriented in the (1, -1, 1) direction. In the Cu(SO4)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen 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 bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixteenth 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 AsS(NO4)2 by Materials Project

N2AsO4SO4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four AsO4 clusters. In each AsO4 cluster, As2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one As2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on InP2H9(NO4)2 by Materials Project

InP2HO8(NH4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one InP2HO8 framework. In the InP2HO8 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗