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DOE OSTI2020

Materials Data on Mn(PO3)4 by Materials Project

Mn(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 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 MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.46–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ 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 two P5+ atoms.

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Materials Data on SnF3 by Materials Project

SnF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two SnF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sn–F bond distances ranging from 1.96–2.12 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Sn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn3+ atoms.

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Materials Data on Te2NO6 by Materials Project

N2(TeO3)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two TeO3 sheets oriented in the (0, 0, 1) direction. In each TeO3 sheet, there are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.79–1.97 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent TeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.

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Materials Data on Sb3O7 by Materials Project

Sb3O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.68 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to four Sb atoms.

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Materials Data on WO3 by Materials Project

WO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.

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Materials Data on Ti(PO3)4 by Materials Project

Ti(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.02 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 a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

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Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.54 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.86–2.21 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

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Materials Data on Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms.

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Materials Data on Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

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Materials Data on LiEu(PO3)4 by Materials Project

LiEu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Eu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Eu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

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Materials Data on Ni(PO3)4 by Materials Project

Ni(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.08 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 NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

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Materials Data on Ti(PO3)4 by Materials Project

Ti(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.98 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 TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

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Materials Data on PNO by Materials Project

PON1 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–O bond lengths are 1.62 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.54 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.60 Å) and one longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.60 Å) and one longer (1.62 Å) P–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on CuTe2O5 by Materials Project

CuTe2O5 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.39 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.

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Materials Data on KPr(PO3)4 by Materials Project

KPr(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

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Materials Data on H5S2NO7 by Materials Project

NH4HS2O7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two HS2O7 clusters. In each HS2O7 cluster, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 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 corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.74 Å. There are seven 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 single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to 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 distorted bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S2+ atoms.

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Materials Data on W2NO6 by Materials Project

(WO3)4N2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one WO3 framework. In the WO3 framework, W+4.50+ is bonded to six equivalent O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 36°. All W–O bond lengths are 1.94 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent W+4.50+ atoms.

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Materials Data on NpPO4F by Materials Project

NpPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Np4+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Np–O bond distances ranging from 2.23–2.65 Å. Both Np–F bond lengths are 2.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms.

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