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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on PuPt4 by Materials Project

PuPt4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu4+ is bonded in a 6-coordinate geometry to fourteen Pt1- atoms. There are a spread of Pu–Pt bond distances ranging from 2.90–3.33 Å. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 3-coordinate geometry to three equivalent Pu4+ and five Pt1- atoms. There are four shorter (2.68 Å) and one longer (2.69 Å) Pt–Pt bond lengths. In the second Pt1- site, Pt1- is bonded in a q6 geometry to four equivalent Pu4+ and six Pt1- atoms. Both Pt–Pt bond lengths are 2.70 Å.

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Materials Data on PuBr3 by Materials Project

PuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuBr3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pu–Br bond distances ranging from 2.88–3.16 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

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Materials Data on PuI3 by Materials Project

PuI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuI3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pu–I bond distances ranging from 3.11–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

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Materials Data on PuC by Materials Project

PuC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–C bond lengths are 2.49 Å. C4- is bonded to six equivalent Pu4+ atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Rb2PuCl5 by Materials Project

Rb2PuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.55 Å. Pu3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PuCl7 pentagonal bipyramids. There are a spread of Pu–Cl bond distances ranging from 2.75–2.88 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Pu3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pu3+ atom.

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Materials Data on K2PuCl5 by Materials Project

K2PuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.10–3.39 Å. Pu3+ is bonded to seven Cl1- atoms to form edge-sharing PuCl7 pentagonal bipyramids. There are a spread of Pu–Cl bond distances ranging from 2.73–2.83 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pu3+ atom to form distorted corner-sharing ClK4Pu trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pu3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pu3+ atom.

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Materials Data on Rb2PuCl6 by Materials Project

Rb2PuCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PuCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.63–3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Rb–Cl bond distances ranging from 3.70–3.77 Å. Pu4+ is bonded to six Cl1- atoms to form PuCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra and faces with seven RbCl12 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.60 Å) Pu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu4+ atom.

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Materials Data on PuOs2 by Materials Project

PuOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All Pu–Os bond lengths are 3.09 Å. Os2- is bonded to six equivalent Pu4+ and six equivalent Os2- atoms to form a mixture of edge, face, and corner-sharing OsPu6Os6 cuboctahedra. All Os–Os bond lengths are 2.64 Å.

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Materials Data on Pu2O3 by Materials Project

Pu2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pu–O bond lengths are 2.33 Å. 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 BaPuO3 by Materials Project

BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.

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Materials Data on K2PuCl6 by Materials Project

K2PuCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.50–3.93 Å. Pu4+ is bonded in an octahedral geometry to six Cl1- atoms. All Pu–Cl bond lengths are 2.59 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pu4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pu4+ atom.

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Materials Data on PuB6 by Materials Project

PuB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B1- atoms. All Pu–B bond lengths are 3.02 Å. B1- is bonded in a 1-coordinate geometry to four equivalent Pu6+ and five equivalent B1- atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length.

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Materials Data on K3Pu(PS4)2 by Materials Project

K3Pu(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.74 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.71 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.72 Å. Pu3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pu–S bond distances ranging from 2.83–3.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Pu3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one Pu3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, two equivalent Pu3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SK4P square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Pu3+, and one P5+ atom.

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Materials Data on KPuP2S7 by Materials Project

KPuP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.53 Å. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.83–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pu3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pu3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pu3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pu3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pu3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Pu3+, and one P5+ atom.

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Materials Data on K3Pu(H3O4)2 by Materials Project

K3Pu(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.88–2.28 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pu7+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Pu7+, and one H1+ atom.

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Materials Data on PuP by Materials Project

PPu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing PuP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–P bond lengths are 2.83 Å. P3- is bonded to six equivalent Pu3+ atoms to form a mixture of corner and edge-sharing PPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on KPuCO5 by Materials Project

KPu(CO3)O2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form a mixture of face and edge-sharing KO12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.12 Å) K–O bond lengths. Pu5+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Pu–O bond lengths are 1.83 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Pu5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.

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Materials Data on BaPuO3 by Materials Project

BaPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent PuO6 octahedra. All Ba–O bond lengths are 3.12 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pu4+ atoms.

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