cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283607
title: Materials Data on ZrN6O17 by Materials Project

description: Zr(NO3)5NO2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and sixteen Zr(NO3)5 clusters. In each Zr(NO3)5 cluster, Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.27–2.44 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom.
DOI: 10.17188/1283608
title: Materials Data on CsPuP2S7 by Materials Project

description: 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.
DOI: 10.17188/1283609
title: Materials Data on RbPuP2S7 by Materials Project

description: 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.
DOI: 10.17188/1283610
title: Materials Data on C by Materials Project

description: C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three C sheets oriented in the (0, 0, 1) direction. there are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.36 Å) and two longer (1.52 Å) C–C bond length. In the third C site, C is bonded to four C atoms to form a mixture of corner and edge-sharing CC4 tetrahedra. There is one shorter (1.51 Å) and two longer (1.60 Å) C–C bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.48 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.42 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms.
DOI: 10.17188/1283614
title: Materials Data on K2Na2Gd4Nb2O13 by Materials Project

description: K2Na2Gd4Nb2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.30 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.57 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with eight ONaGd2Nb tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Gd3+, and one Nb5+ atom to form distorted corner-sharing ONaGd2Nb tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Gd3+, and one Nb5+ atom.
DOI: 10.17188/1283617
title: Materials Data on PrYSi2O7 by Materials Project

description: PrYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded to six O2- atoms to form distorted PrO6 octahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.32–2.67 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and one Y3+ atom.
DOI: 10.17188/1283618
title: Materials Data on ZnCuTeCl2O3 by Materials Project

description: CuZn(TeO3)Cl2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two CuZn(TeO3)Cl2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. Zn2+ is bonded in a distorted trigonal pyramidal geometry to two O2- and two Cl1- atoms. There are one shorter (2.01 Å) and one longer (2.05 Å) Zn–O bond lengths. Both Zn–Cl bond lengths are 2.24 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1283623
title: Materials Data on U2Zn17 by Materials Project

description: U2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of U–Zn bond distances ranging from 3.08–3.40 Å. In the second U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.10–3.44 Å. In the third U site, U is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.14–3.48 Å. In the fourth U site, U is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of U–Zn bond distances ranging from 3.11–3.44 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.99 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three U and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the third Zn site, Zn is bonded to three U and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.86 Å. In the fourth Zn site, Zn is bonded to two U and ten Zn atoms to form distorted ZnU2Zn10 cuboctahedra that share corners with twenty-two ZnU2Zn10 cuboctahedra, edges with five ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–3.00 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.88 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. All Zn–Zn bond lengths are 2.73 Å. In the seventh Zn site, Zn is bonded to three U and nine Zn atoms to form distorted ZnU3Zn9 cuboctahedra that share corners with twenty ZnU2Zn10 cuboctahedra, edges with seven ZnU3Zn9 cuboctahedra, and faces with eighteen ZnU2Zn10 cuboctahedra. Both Zn–Zn bond lengths are 2.64 Å. In the eighth Zn site, Zn is bonded to two U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra. The Zn–Zn bond length is 2.73 Å. In the ninth Zn site, Zn is bonded in a 2-coordinate geometry to one U and thirteen Zn atoms. The Zn–Zn bond length is 2.66 Å. In the tenth Zn site, Zn is bonded to two equivalent U and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnU2Zn10 cuboctahedra.
DOI: 10.17188/1283624
title: Materials Data on K2In3AgSe6 by Materials Project

description: K2AgIn3Se6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–3.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.97 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with eight InSe4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.64 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.65 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four InSe4 tetrahedra. All In–Se bond lengths are 2.63 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, one Ag1+, and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and two In3+ atoms.
DOI: 10.17188/1283627
title: Materials Data on Os3C10(BrO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1283628
title: Materials Data on CeSb(SBr)2 by Materials Project

description: CeSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.34 Å. There are a spread of Ce–Br bond distances ranging from 3.10–3.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 3.00–3.18 Å. There are a spread of Ce–Br bond distances ranging from 3.09–3.21 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.
DOI: 10.17188/1283630
title: Materials Data on CBr4 by Materials Project

description: CBr4 is Iron carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two carbon tetrabromide molecules. C4+ is bonded in a tetrahedral geometry to four Br1- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) C–Br bond length. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1283632
title: Materials Data on Pu31Pt20 by Materials Project

description: Pu31Pt20 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded to four Pt atoms to form edge-sharing PuPt4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.98 Å) Pu–Pt bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to six Pt atoms. There are a spread of Pu–Pt bond distances ranging from 3.00–3.58 Å. In the third Pu site, Pu is bonded to four equivalent Pt atoms to form distorted edge-sharing PuPt4 tetrahedra. All Pu–Pt bond lengths are 2.88 Å. In the fourth Pu site, Pu is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.75 Å) and two longer (2.98 Å) Pu–Pt bond lengths. In the fifth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.87–3.21 Å. In the sixth Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.89–3.28 Å. In the seventh Pu site, Pu is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Pu–Pt bond distances ranging from 2.97–3.39 Å. There are eight inequivalent Pt sites. In the first Pt site, Pt is bonded in a 11-coordinate geometry to ten Pu and one Pt atom. The Pt–Pt bond length is 3.23 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Pu and one Pt atom. The Pt–Pt bond length is 2.85 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to ten Pu atoms. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to eight equivalent Pu and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.72 Å. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Pu atoms. In the sixth Pt site, Pt is bonded in a 10-coordinate geometry to eight Pu atoms. In the seventh Pt site, Pt is bonded in a 8-coordinate geometry to eight Pu and one Pt atom. In the eighth Pt site, Pt is bonded in a 10-coordinate geometry to eight Pu and two Pt atoms.