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DOE OSTI2020

Materials Data on PuU4N5 by Materials Project

PuU4N5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four 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 (2.46 Å) Pu–N bond lengths. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six UN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight UN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–N bond distances ranging from 2.42–2.45 Å. In the second U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share a cornercorner with one PuN6 octahedra, corners with five UN6 octahedra, and edges with twelve UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–N bond distances ranging from 2.42–2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six U3+ atoms to form a mixture of edge and corner-sharing NU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to one Pu3+ and five U3+ atoms to form a mixture of edge and corner-sharing NPuU5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six NU6 octahedra and edges with twelve NPuU5 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on PuTe3 by Materials Project

PuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuTe3 sheets oriented in the (0, 1, 0) direction. Pu6+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Pu–Te bond distances ranging from 3.19–3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five equivalent Pu6+ atoms to form a mixture of distorted edge and corner-sharing TePu5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Pu6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.08 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Pu6+ and four equivalent Te2- atoms.

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Materials Data on PuVO3 by Materials Project

PuVO3 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 2.28–2.74 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. 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 V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pu3+ and two equivalent V3+ atoms to form distorted corner-sharing OPu2V2 trigonal pyramids.

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Materials Data on PuUC3 by Materials Project

PuUC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pu6+ is bonded in a 6-coordinate geometry to nine C4- atoms. There are a spread of Pu–C bond distances ranging from 2.45–2.78 Å. U6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are three shorter (2.45 Å) and three longer (2.54 Å) U–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Pu6+, two equivalent U6+, and one C4- atom to form a mixture of distorted corner and edge-sharing CPu2U2C trigonal bipyramids. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four equivalent Pu6+, two equivalent U6+, and one C4- atom to form distorted CPu4U2C trigonal bipyramids that share corners with twenty CPu2U2C trigonal bipyramids, edges with five CPu4U2C trigonal bipyramids, and faces with four equivalent CPu4U2C trigonal bipyramids.

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Materials Data on PuB4Os by Materials Project

PuOsB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.40 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.89 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Os3+, and three B+1.50- atoms. The B–B bond length is 1.75 Å.

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Materials Data on PuFeC2 by Materials Project

PuFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu5+ is bonded to five equivalent C4- atoms to form a mixture of distorted corner and edge-sharing PuC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.43 Å) Pu–C bond lengths. Fe3+ is bonded to four equivalent C4- atoms to form FeC4 tetrahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–C bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Fe3+ and one C4- atom. The C–C bond length is 1.46 Å. In the second C4- site, C4- is bonded to five equivalent Pu5+ and one C4- atom to form CPu5C octahedra that share corners with four equivalent CPu5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CPu5C octahedra. The corner-sharing octahedral tilt angles are 14°.

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Materials Data on PuZr4C5 by Materials Project

PuZr4C5 is Caswellsilverite-like 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 ZrC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pu–C bond lengths are 2.41 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent PuC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.33 Å) and three longer (2.43 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.36 Å) and three longer (2.39 Å) Zr–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CPu3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second C4- site, C4- is bonded to six equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

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Materials Data on Ba2PuZnO6 by Materials Project

Ba2PuZnO6 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 ZnO6 octahedra. All Ba–O bond lengths are 2.99 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.08 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 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 Zn–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu6+, and one Zn2+ atom.

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Materials Data on PuUP4H4(CO8)2 by Materials Project

PuUP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pu4+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 1.80–2.46 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pu4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pu4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu4+ 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 150 degrees geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.

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Materials Data on PuPO4 by Materials Project

PuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pu–O bond distances ranging from 2.42–2.78 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pu3+ and one P5+ atom.

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Materials Data on PuPt5 by Materials Project

PuPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to sixteen Pt+0.60- atoms. There are twelve shorter (3.13 Å) and four longer (3.27 Å) Pu–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pu3+ and twelve equivalent Pt+0.60- atoms to form distorted PtPu4Pt12 tetrahedra that share corners with twelve equivalent PtPu3Pt9 cuboctahedra, faces with twenty-eight equivalent PtPu3Pt9 cuboctahedra, and faces with twelve equivalent PtPu4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.13 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to three equivalent Pu3+ and nine Pt+0.60- atoms to form distorted PtPu3Pt9 cuboctahedra that share corners with eighteen equivalent PtPu3Pt9 cuboctahedra, corners with three equivalent PtPu4Pt12 tetrahedra, edges with six equivalent PtPu3Pt9 cuboctahedra, faces with eighteen equivalent PtPu3Pt9 cuboctahedra, and faces with seven equivalent PtPu4Pt12 tetrahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) Pt–Pt bond lengths.

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Materials Data on PuB4Ru by Materials Project

PuRuB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.38 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.

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Materials Data on PuWC2 by Materials Project

PuWC2 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 WC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.44–2.54 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.08–2.25 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CPu4W2 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 W5+ atoms to form a mixture of corner, edge, and face-sharing CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.

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Materials Data on Pu2Si4Mo3 by Materials Project

Pu2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded to seven Si4- atoms to form distorted PuSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent PuSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent PuSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Pu–Si bond distances ranging from 2.76–2.91 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent PuSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.64–2.66 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent PuSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent PuSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent PuSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Mo–Si bond distances ranging from 2.53–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

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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 in a pentagonal planar geometry to five C4- atoms. There are two shorter (2.38 Å) and three longer (2.41 Å) Pu–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.11–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form CPu4W2 octahedra that share corners with twelve equivalent CPu3W3 octahedra, edges with two equivalent CPu4W2 octahedra, and faces with two equivalent CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. In the second C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with six equivalent CPu4W2 octahedra, edges with six equivalent CPu3W3 octahedra, and a faceface with one CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 39–58°.

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Materials Data on RbPuO3 by Materials Project

RbPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Rb–O bond lengths are 3.05 Å. Pu5+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pu5+ atoms.

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Materials Data on Pu2O3 by Materials Project

Pu2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.41 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.

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Materials Data on PuSb3 by Materials Project

PuSb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to twelve Sb1- atoms to form PuSb12 cuboctahedra that share corners with four equivalent PuSb12 cuboctahedra, edges with eight equivalent PuSb12 cuboctahedra, edges with sixteen equivalent SbPu4Sb8 cuboctahedra, faces with four equivalent PuSb12 cuboctahedra, and faces with eight equivalent SbPu4Sb8 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.42 Å) Pu–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to four equivalent Pu3+ and eight Sb1- atoms to form distorted SbPu4Sb8 cuboctahedra that share corners with twelve equivalent SbPu4Sb8 cuboctahedra, edges with eight equivalent PuSb12 cuboctahedra, edges with eight equivalent SbPu4Sb8 cuboctahedra, faces with four equivalent PuSb12 cuboctahedra, and faces with ten equivalent SbPu4Sb8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.42 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a square co-planar geometry to four equivalent Pu3+ and eight equivalent Sb1- atoms.

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