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DOE OSTI2020

Materials Data on PuS3 by Materials Project

PuS3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve S2- atoms to form PuS12 cuboctahedra that share corners with four equivalent PuS12 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with sixteen equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with eight equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and eight longer (3.08 Å) Pu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Pu6+ and eight S2- atoms to form distorted SPu4S8 cuboctahedra that share corners with twelve equivalent SPu4S8 cuboctahedra, edges with eight equivalent PuS12 cuboctahedra, edges with eight equivalent SPu4S8 cuboctahedra, faces with four equivalent PuS12 cuboctahedra, and faces with ten equivalent SPu4S8 cuboctahedra. There are four shorter (2.74 Å) and four longer (3.08 Å) S–S bond lengths. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pu6+ and eight equivalent S2- atoms.

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Materials Data on SrPuO3 by Materials Project

SrPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Sr–O bond lengths are 3.09 Å. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Pu4+ atoms.

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Materials Data on PuReB2 by Materials Project

PuReB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.90 Å. Re3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are four shorter (2.28 Å) and two longer (2.30 Å) Re–B bond lengths. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.83 Å.

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Materials Data on CePuO3 by Materials Project

PuCeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Ce–O bond lengths are 3.09 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ and four equivalent Ce3+ atoms.

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Materials Data on PuNiO3 by Materials Project

PuNiO3 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 NiO6 octahedra. All Pu–O bond lengths are 2.67 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu4+ and two equivalent Ni2+ atoms.

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Materials Data on PuAu3 by Materials Project

PuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.00 Å) and six longer (3.47 Å) Pu–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Pu3+ and four equivalent Au1- atoms to form a mixture of distorted edge, face, and corner-sharing AuPu4Au4 tetrahedra. All Au–Au bond lengths are 3.00 Å. In the second Au1- site, Au1- is bonded in a 8-coordinate geometry to six equivalent Pu3+ and eight equivalent Au1- atoms.

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Materials Data on PuTaC2 by Materials Project

PuTaC2 is Caswellsilverite 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 TaC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Pu–C bond lengths are 2.44 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ta–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Pu3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CPu3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on PuPbO3 by Materials Project

PuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.18 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Pb–O bond lengths are 3.08 Å. O2- is bonded in a linear geometry to two equivalent Pu4+ and four equivalent Pb2+ atoms.

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Materials Data on PuNpB4 by Materials Project

PuNpB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent B+1.50- atoms to form PuB12 cuboctahedra that share edges with twelve equivalent NpB12 cuboctahedra, faces with two equivalent NpB12 cuboctahedra, and faces with six equivalent PuB12 cuboctahedra. All Pu–B bond lengths are 2.69 Å. Np3+ is bonded to twelve equivalent B+1.50- atoms to form NpB12 cuboctahedra that share edges with twelve equivalent PuB12 cuboctahedra, faces with two equivalent PuB12 cuboctahedra, and faces with six equivalent NpB12 cuboctahedra. All Np–B bond lengths are 2.68 Å. B+1.50- is bonded in a 3-coordinate geometry to three equivalent Pu3+, three equivalent Np3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.

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Materials Data on PuB2Os by Materials Project

PuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.62–2.89 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.32 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) B–B bond length.

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Materials Data on Ba2PuMnO6 by Materials Project

Ba2PuMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 3.00 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.09 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu6+, and one Mn2+ atom.

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Materials Data on PuPt3 by Materials Project

PuPt3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu6+ is bonded to twelve equivalent Pt2- atoms to form a mixture of corner and face-sharing PuPt12 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.98 Å) Pu–Pt bond lengths. Pt2- is bonded in a distorted see-saw-like geometry to four equivalent Pu6+ atoms.

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Materials Data on Pu2US5 by Materials Project

Pu2US5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.75–2.93 Å. U4+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of U–S bond distances ranging from 2.61–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pu3+ and two equivalent U4+ atoms. In the second S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner and edge-sharing SPu4U trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of corner, edge, and face-sharing SPu4U square pyramids. In the fourth S2- site, S2- is bonded to four equivalent Pu3+ and one U4+ atom to form a mixture of distorted corner, edge, and face-sharing SPu4U square pyramids.

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Materials Data on PuSb2 by Materials Project

PuSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pu6+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Pu–Sb bond distances ranging from 3.18–3.34 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to five equivalent Pu6+ and one Sb3- atom. The Sb–Sb bond length is 2.98 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pu6+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Sb–Sb bond lengths.

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Materials Data on PuTiO3 by Materials Project

PuTiO3 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 TiO6 octahedra. All Pu–O bond lengths are 2.77 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent Ti3+ atoms.

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Materials Data on PuB2Ru by Materials Project

PuRuB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.91 Å. Ru3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.25–2.33 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Ru3+, and two equivalent B3- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) B–B bond length.

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Materials Data on PuCrO3 by Materials Project

PuCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.31–2.72 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pu3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPu2Cr2 tetrahedra.

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Materials Data on PuMgO3 by Materials Project

MgPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.91 Å. 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 MgO6 octahedra. All Pu–O bond lengths are 2.71 Å. O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and four equivalent Pu4+ atoms.

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