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DOE OSTI2020

Materials Data on PuSi3 by Materials Project

PuSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu4+ is bonded to twelve equivalent Si+1.33- atoms to form a mixture of distorted corner and face-sharing PuSi12 cuboctahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Pu–Si bond lengths. Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Pu4+ and six equivalent Si+1.33- atoms. There are two shorter (2.55 Å) and four longer (2.66 Å) Si–Si bond lengths.

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Materials Data on PuBO3 by Materials Project

PuBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pu–O bond lengths are 2.52 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.78 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent B3+ atoms.

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Materials Data on PuNiC2 by Materials Project

PuNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu6+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. There are four shorter (2.66 Å) and four longer (2.69 Å) Pu–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Ni–C bond length. C4- is bonded in a 7-coordinate geometry to four equivalent Pu6+, two equivalent Ni2+, and one C4- atom. The C–C bond length is 1.39 Å.

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Materials Data on PuPtO3 by Materials Project

PuPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Pu–O bond lengths are 2.87 Å. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu4+ and two equivalent Pt2+ atoms.

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Materials Data on PuIrO3 by Materials Project

PuO3Ir is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one iridium molecule and one PuO3 framework. In the PuO3 framework, Pu3+ is bonded to six equivalent O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ atoms.

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Materials Data on PuCoC2 by Materials Project

PuCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu6+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Pu–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Co–C bond length. C4- is bonded in a 7-coordinate geometry to four equivalent Pu6+, two equivalent Co2+, and one C4- atom. The C–C bond length is 1.40 Å.

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Materials Data on PuSe2 by Materials Project

PuSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pu–Se bond distances ranging from 2.98–3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Pu4+ atoms to form a mixture of distorted corner and edge-sharing SePu5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pu4+ atoms.

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Materials Data on PuTe2 by Materials Project

PuTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu4+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Pu–Te bond distances ranging from 3.17–3.25 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five equivalent Pu4+ atoms to form a mixture of distorted edge and corner-sharing TePu5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Pu4+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å.

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Materials Data on Cs2PuO4 by Materials Project

Cs2PuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.20 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Pu6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Pu6+ atom.

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Materials Data on Pu2W2C3 by Materials Project

Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded to five C4- atoms to form PuC5 square pyramids that share corners with two equivalent PuC5 square pyramids, corners with seven equivalent WC4 trigonal pyramids, edges with five equivalent PuC5 square pyramids, and edges with three equivalent WC4 trigonal pyramids. There are a spread of Pu–C bond distances ranging from 2.44–2.56 Å. W2+ is bonded to four C4- atoms to form distorted WC4 trigonal pyramids that share corners with seven equivalent PuC5 square pyramids, corners with three equivalent WC4 trigonal pyramids, edges with three equivalent PuC5 square pyramids, and edges with two equivalent WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.05–2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with three equivalent CPu4W2 octahedra and edges with nine CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. In the second C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form a mixture of corner and edge-sharing CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 15–29°.

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Materials Data on K2PuO4 by Materials Project

K2PuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.17 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Pu6+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Pu6+ atom.

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Materials Data on PuSbO3 by Materials Project

PuO3Sb is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one PuO3 framework. In the PuO3 framework, Pu3+ is bonded to six equivalent O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.16 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ atoms.

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Materials Data on Rb2PuO4 by Materials Project

Rb2PuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.09 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.18 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pu6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one Pu6+ atom.

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Materials Data on PuUN2 by Materials Project

PuUN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with six equivalent PuN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) Pu–N bond lengths. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent PuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.45 Å) U–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Pu3+ and four equivalent U3+ atoms to form a mixture of corner and edge-sharing NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six equivalent NPu4U2 octahedra and edges with twelve NPu2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Na4PuH7O9 by Materials Project

Na4PuH7O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with three equivalent PuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent PuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.38 Å) and one longer (2.63 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.90 Å. Pu7+ is bonded to six O2- atoms to form PuO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Pu–O bond distances ranging from 1.90–2.35 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Pu7+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Pu7+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Pu7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Pu7+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Na1+, one Pu7+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

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Materials Data on PuU4C5 by Materials Project

PuU4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pu–C bond lengths are 2.52 Å. There are two inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent UC6 octahedra, edges with three equivalent PuC6 octahedra, and edges with nine UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.46 Å) and three longer (2.52 Å) U–C bond lengths. In the second U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing UC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.52 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent U+4.25+ atoms to form a mixture of edge and corner-sharing CPu3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent U+4.25+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six U+4.25+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on PuMoC2 by Materials Project

PuMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.42–2.54 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.10–2.23 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CPu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.

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Materials Data on PuUC2 by Materials Project

PuUC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Pu–C bond lengths are 2.62 Å. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 7°. All U–C bond lengths are 2.40 Å. C4- is bonded to three equivalent Pu4+ and three equivalent U4+ atoms to form a mixture of corner and edge-sharing CPu3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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