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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on Cs2PuCl6 by Materials Project

Cs2PuCl6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with three equivalent PuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with three equivalent PuCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.91 Å. Pu4+ is bonded to six equivalent Cl1- atoms to form PuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and faces with six equivalent CsCl12 cuboctahedra. All Pu–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pu4+ atom.

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Materials Data on PuB2 by Materials Project

PuB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing PuB12 cuboctahedra. All Pu–B bond lengths are 2.70 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Pu6+ and three equivalent B3- atoms. All B–B bond lengths are 1.82 Å.

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Materials Data on PuS2 by Materials Project

PuS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pu4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pu–S bond distances ranging from 2.84–2.86 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Pu4+ atoms to form a mixture of distorted edge and corner-sharing SPu5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Pu4+ atoms.

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Materials Data on Na4Pu(MoO4)4 by Materials Project

Na4Pu(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.37 Å) Pu–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pu4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pu4+, and one Mo6+ atom.

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Materials Data on SrPuO4 by Materials Project

SrPuO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.54 Å) and two longer (2.59 Å) Sr–O bond lengths. Pu6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.97 Å) and six longer (2.33 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Pu6+ atom to form a mixture of distorted corner and edge-sharing OSr3Pu tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Pu6+ atoms to form a mixture of distorted corner and edge-sharing OSrPu3 tetrahedra.

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Materials Data on PuPaO4 by Materials Project

PuPaO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pu–O bond lengths are 2.40 Å. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. O2- is bonded to two equivalent Pu3+ and two equivalent Pa5+ atoms to form a mixture of edge and corner-sharing OPu2Pa2 tetrahedra.

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Materials Data on CsPuP2S7 by Materials Project

CsPuP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.07 Å. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.85–3.07 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 2.02–2.16 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.15 Å) P–S bond lengths. 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 1-coordinate geometry to two equivalent Pu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Pu3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pu3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Pu3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pu3+, and one P5+ atom.

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Materials Data on RbPuP2S7 by Materials Project

RbPuP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.58 Å. Pu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pu–S bond distances ranging from 2.84–3.04 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 2.02–2.16 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate 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 Rb1+, one Pu3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Pu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one Pu3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Pu3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Pu3+, and one P5+ atom.

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Materials Data on PuPt5 by Materials Project

PuPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu6+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+1.20- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Pu–Pt bond lengths. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to four equivalent Pu6+ and eight Pt+1.20- atoms to form a mixture of corner, edge, and face-sharing PtPu4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.71 Å) Pt–Pt bond lengths. In the second Pt+1.20- site, Pt+1.20- is bonded in a 12-coordinate geometry to three equivalent Pu6+ and nine Pt+1.20- atoms. All Pt–Pt bond lengths are 3.08 Å.

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Materials Data on PuF3 by Materials Project

PuF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Pu–F bond distances ranging from 2.36–2.69 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pu3+ atoms.

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Materials Data on PuP3 by Materials Project

PuP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu7+ is bonded in a 12-coordinate geometry to twelve equivalent P+2.33- atoms. There are six shorter (2.80 Å) and six longer (2.99 Å) Pu–P bond lengths. P+2.33- is bonded in a 6-coordinate geometry to four equivalent Pu7+ and two equivalent P+2.33- atoms. Both P–P bond lengths are 2.30 Å.

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Materials Data on PuAu3 by Materials Project

PuAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent Au1- atoms to form a mixture of corner and face-sharing PuAu12 cuboctahedra. There are six shorter (3.10 Å) and six longer (3.19 Å) Pu–Au bond lengths. Au1- is bonded in a distorted see-saw-like geometry to four equivalent Pu3+ atoms.

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Materials Data on Rb2Pu2O5 by Materials Project

Rb2Pu2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.98 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with four equivalent RbO12 cuboctahedra, faces with four equivalent RbO12 cuboctahedra, and faces with eight equivalent PuO5 square pyramids. There are four shorter (3.07 Å) and eight longer (3.28 Å) Rb–O bond lengths. Pu4+ is bonded to five O2- atoms to form PuO5 square pyramids that share corners with five equivalent PuO5 square pyramids and faces with four equivalent RbO12 cuboctahedra. There are one shorter (2.17 Å) and four longer (2.19 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Pu4+ atoms to form a mixture of distorted corner and edge-sharing ORb4Pu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on K2Pu2O5 by Materials Project

K2Pu2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.86 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent PuO5 square pyramids. There are four shorter (3.04 Å) and eight longer (3.25 Å) K–O bond lengths. Pu4+ is bonded to five O2- atoms to form PuO5 square pyramids that share corners with five equivalent PuO5 square pyramids and faces with four equivalent KO12 cuboctahedra. There are one shorter (2.15 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 in a 6-coordinate geometry to four K1+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Pu4+ atoms to form a mixture of distorted corner and edge-sharing OK4Pu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Pu2S3 by Materials Project

Pu2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing PuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.74 Å) and three longer (2.78 Å) Pu–S bond lengths. S2- is bonded to four equivalent Pu3+ atoms to form a mixture of distorted edge and corner-sharing SPu4 trigonal pyramids.

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Materials Data on PuSb3 by Materials Project

PuSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of face and corner-sharing PuSb12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.41 Å) Pu–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Pu3+ atoms.

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Materials Data on KPuO3 by Materials Project

KPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All K–O bond lengths are 3.03 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 KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.14 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Pu5+ atoms.

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Materials Data on PuO2 by Materials Project

PuO2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Pu–O bond lengths are 2.23 Å. O2- is bonded in a trigonal planar geometry to three equivalent Pu4+ atoms.

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