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DOE OSTI2020

Materials Data on Mn4Al9 by Materials Project

Mn4Al9 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.76–3.04 Å. There are a spread of Mn–Al bond distances ranging from 2.54–3.11 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.60–2.74 Å. There are a spread of Mn–Al bond distances ranging from 2.46–2.68 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Mn–Al bond distances ranging from 2.37–2.57 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.48–2.63 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.41–2.72 Å. In the seventh Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.60 Å. In the eighth Mn site, Mn is bonded in a 12-coordinate geometry to two Mn and ten Al atoms. The Mn–Mn bond length is 2.87 Å. There are a spread of Mn–Al bond distances ranging from 2.38–2.84 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to four Mn and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.57–3.22 Å. There are sixteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and four Al atoms. There are two shorter (2.75 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.81 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to four Mn and four Al atoms. All Al–Al bond lengths are 2.86 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to five Mn and four Al atoms. There are two shorter (2.79 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 4-coordinate geometry to four Mn and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.95 Å. In the sixth Al site, Al is bonded to eight Mn and four Al atoms to form face-sharing AlMn8Al4 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.49–2.61 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn and four Al atoms. All Al–Al bond lengths are 2.87 Å. In the eighth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.83 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. There are one shorter (2.71 Å) and one longer (2.77 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Mn and six Al atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Mn and four Al atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Mn and three Al atoms. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded in a 11-coordinate geometry to four Mn and seven Al atoms. The Al–Al bond length is 2.71 Å. In the fourteenth Al site, Al is bonded in a 11-coordinate geometry to five Mn and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. The Al–Al bond length is 2.45 Å. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to four Mn and six Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on H3Os4C12IO12 by Materials Project

Os4C12H3O12I is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Os4C12H3O12I clusters. there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+, one H1+, and one I1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Os–C bond length. The Os–H bond length is 1.78 Å. The Os–I bond length is 2.78 Å. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.50+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.80 Å) and one longer (1.84 Å) Os–H bond length. There are six inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.50+ site, C+2.50+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Os2- atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.50+ atom. I1- is bonded in an L-shaped geometry to two equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr14Hg51 by Materials Project

Sr14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.74 Å. In the third Sr site, Sr is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.40–3.61 Å. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.34–3.69 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.49–3.63 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted trigonal planar geometry to three equivalent Sr and eight Hg atoms. There are six shorter (3.23 Å) and two longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and eight Hg atoms. There are two shorter (3.19 Å) and six longer (3.21 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.12–3.38 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Sr and two Hg atoms. There are one shorter (3.16 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and four Hg atoms. All Hg–Hg bond lengths are 3.32 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.06–3.32 Å. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.29 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.24–3.35 Å. In the tenth Hg site, Hg is bonded to four Sr and eight Hg atoms to form distorted face-sharing HgSr4Hg8 cuboctahedra. There are one shorter (2.99 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Sr and seven Hg atoms. In the twelfth Hg site, Hg is bonded in a 12-coordinate geometry to four Sr and eight Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and six Hg atoms. Both Hg–Hg bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe by Materials Project

Fe is beta Plutonium-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.62 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.25–2.66 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to fourteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.81 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to eleven Fe atoms. The Fe–Fe bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CN2O by Materials Project

N2CO is gamma plutonium-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is zero-dimensional and consists of two urea molecules. C4+ is bonded in a trigonal planar geometry to two equivalent N1- and one O2- atom. Both C–N bond lengths are 1.32 Å. The C–O bond length is 1.32 Å. N1- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Ga8Ni3 by Materials Project

Er3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 3.06–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.18 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.19 Å. There are a spread of Er–Ga bond distances ranging from 3.05–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.46 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Er and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.49 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Er, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.89 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Er, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.92 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two equivalent Ni, and four Ga atoms. There are one shorter (2.67 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.00 Å. In the seventh Ga site, Ga is bonded to four Er and eight Ga atoms to form face-sharing GaEr4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaYC3 by Materials Project

LaYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of La–C bond distances ranging from 2.64–2.90 Å. Y3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are three shorter (2.60 Å) and three longer (2.69 Å) Y–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to two equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa2Y2C trigonal bipyramids that share corners with twelve equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa4Y2C pentagonal bipyramids, and edges with four equivalent CLa2Y2C trigonal bipyramids. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded to four equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa4Y2C pentagonal bipyramids that share corners with eight equivalent CLa4Y2C pentagonal bipyramids, corners with twelve equivalent CLa2Y2C trigonal bipyramids, edges with two equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa2Y2C trigonal bipyramids, and faces with four equivalent CLa4Y2C pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on O2 by Materials Project

O2 is gamma plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four trioxidane molecules. there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length.

36 MATERIALS SCIENCE↗
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Materials Data on Cr2H8N2O7 by Materials Project

(NH4)2Cr2O7 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Cr2O7 clusters. In each Cr2O7 cluster, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CeAu6 by Materials Project

CeAu6 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to sixteen Au+0.50- atoms. There are a spread of Ce–Au bond distances ranging from 3.18–3.91 Å. There are three inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and seven Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.30 Å. In the second Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and eight Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.77–2.94 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Ce3+ and nine Au+0.50- atoms. There are one shorter (2.80 Å) and one longer (2.92 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10In20Ni9 by Materials Project

Er10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.03 Å. There are four shorter (3.25 Å) and four longer (3.28 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.01 Å. There are four shorter (3.21 Å) and four longer (3.35 Å) Er–In bond lengths. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.90 Å) and one longer (3.31 Å) Er–Ni bond lengths. There are a spread of Er–In bond distances ranging from 3.07–3.38 Å. In the fourth Er site, Er is bonded in a 12-coordinate geometry to four Ni and ten In atoms. There are a spread of Er–Ni bond distances ranging from 3.03–3.43 Å. There are a spread of Er–In bond distances ranging from 3.15–3.66 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Er and five In atoms. There are a spread of Ni–In bond distances ranging from 2.72–2.81 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.63 Å) and four longer (2.91 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Er and six In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.95 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Er, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.16–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Er, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to four Er, two Ni, and one In atom. In the fifth In site, In is bonded in a 6-coordinate geometry to four Er and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr4In8Ni7 by Materials Project

Pr4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and six In atoms. There are two shorter (2.85 Å) and four longer (3.42 Å) Pr–Ni bond lengths. There are four shorter (3.42 Å) and two longer (3.48 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.86 Å) and two longer (3.15 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.33–3.50 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Pr–Ni bond distances ranging from 3.12–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.56 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.40 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.91 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.81 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.68 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Pr, four Ni, and three In atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.48 Å) and two longer (2.66 Å) Ni–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.03–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ni, and four In atoms. Both In–In bond lengths are 3.02 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.10–3.19 Å. In the fourth In site, In is bonded to four equivalent Pr, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InPr4In4Ni4 cuboctahedra. In the fifth In site, In is bonded to four equivalent Pr and eight Ni atoms to form distorted face-sharing InPr4Ni8 cuboctahedra. In the sixth In site, In is bonded in a 12-coordinate geometry to five Pr, six Ni, and one In atom. In the seventh In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgH22SO15 by Materials Project

Mg(H2O)6(H2O)5SO4 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules, two sulfuric acid molecules, and ten water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Th14Au51 by Materials Project

Th14Au51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to fifteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.15–3.40 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to thirteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.09–3.40 Å. In the third Th site, Th is bonded in a 1-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.01–3.40 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.14–3.41 Å. In the fifth Th site, Th is bonded in a 8-coordinate geometry to fourteen Au atoms. There are a spread of Th–Au bond distances ranging from 3.12–3.38 Å. There are thirteen inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.97 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Th and eight Au atoms. There are two shorter (2.92 Å) and six longer (2.93 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.99 Å) Au–Au bond lengths. In the fourth Au site, Au is bonded in a 3-coordinate geometry to three equivalent Th and seven Au atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Au–Au bond lengths. In the fifth Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.79–3.18 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.86–3.15 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to four Th and eight Au atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.11 Å. In the eighth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.09 Å. In the ninth Au site, Au is bonded to four Th and eight Au atoms to form a mixture of face and edge-sharing AuTh4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.78–2.89 Å. In the tenth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.10 Å. In the eleventh Au site, Au is bonded to four Th and eight Au atoms to form a mixture of distorted face and edge-sharing AuTh4Au8 cuboctahedra. Both Au–Au bond lengths are 2.89 Å. In the twelfth Au site, Au is bonded in a 11-coordinate geometry to four Th and seven Au atoms. The Au–Au bond length is 3.11 Å. In the thirteenth Au site, Au is bonded in a 1-coordinate geometry to three Th and four Au atoms.

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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Si2 by Materials Project

Mn5Si2 is beta Plutonium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Mn and five Si atoms. The Mn–Mn bond length is 2.64 Å. There are a spread of Mn–Si bond distances ranging from 2.43–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and two equivalent Si atoms. There are one shorter (2.30 Å) and one longer (2.45 Å) Mn–Mn bond lengths. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Mn and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.42 Å. Both Mn–Si bond lengths are 2.34 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and two equivalent Si atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.49 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and two Si atoms. The Mn–Mn bond length is 2.24 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2C3 by Materials Project

Gd2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Gd–C bond distances ranging from 2.55–2.86 Å. C2- is bonded to six equivalent Gd3+ and one C2- atom to form a mixture of distorted corner, edge, and face-sharing CGd6C trigonal bipyramids. The C–C bond length is 1.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12I by Materials Project

Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.

36 MATERIALS SCIENCE↗