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DOE OSTI2020

Materials Data on Y3Ga8Ni3 by Materials Project

Y3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. All Y–Ni bond lengths are 3.06 Å. There are a spread of Y–Ga bond distances ranging from 3.08–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Y–Ni bond lengths are 3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.18 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Y–Ni bond distances ranging from 3.02–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.48 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Y and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Y, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.48 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two equivalent Ni, and four Ga atoms. There are one shorter (2.71 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and five Ga atoms. There are two shorter (2.64 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.01 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Y, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.06 Å. In the seventh Ga site, Ga is bonded to four Y and eight Ga atoms to form distorted face-sharing GaY4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH12N4F3 by Materials Project

BNH3F3(NH3)3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four BNH3F3 clusters. In each BNH3F3 cluster, B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.55 Å. There is one shorter (1.42 Å) and two longer (1.43 Å) B–F bond length. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2C3 by Materials Project

Th2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to nine equivalent C+2.67- atoms. There are a spread of Th–C bond distances ranging from 2.59–2.92 Å. C+2.67- is bonded to six equivalent Th4+ and one C+2.67- atom to form a mixture of distorted edge, face, and corner-sharing CTh6C trigonal bipyramids. The C–C bond length is 1.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Mo2 by Materials Project

Mo2Re3 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.02 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.03 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to one Mo and seven Re atoms. The Mo–Mo bond length is 3.04 Å. There are a spread of Mo–Re bond distances ranging from 2.64–3.01 Å. In the third Mo site, Mo is bonded to two equivalent Mo and ten Re atoms to form distorted edge-sharing MoRe10Mo2 cuboctahedra. Both Mo–Mo bond lengths are 2.81 Å. There are a spread of Mo–Re bond distances ranging from 2.61–2.88 Å. In the fourth Mo site, Mo is bonded to twelve Re atoms to form edge-sharing MoRe12 cuboctahedra. There are a spread of Mo–Re bond distances ranging from 2.60–2.88 Å. In the fifth Mo site, Mo is bonded in a 2-coordinate geometry to five Mo and nine Re atoms. There are a spread of Mo–Re bond distances ranging from 2.52–3.21 Å. There are seven inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to five Mo and eight Re atoms. There are a spread of Re–Re bond distances ranging from 2.98–3.10 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Mo and six Re atoms. There are four shorter (2.99 Å) and two longer (3.22 Å) Re–Re bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.83 Å. In the fourth Re site, Re is bonded in a 12-coordinate geometry to six Mo and six Re atoms. There are a spread of Re–Re bond distances ranging from 2.66–2.82 Å. In the fifth Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded in a 2-coordinate geometry to three Mo and four Re atoms. In the seventh Re site, Re is bonded in a 11-coordinate geometry to five Mo and nine Re atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al2Mo3 by Materials Project

Mo3Al2 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to four Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.54–2.78 Å. There are a spread of Mo–Al bond distances ranging from 2.70–3.20 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to three Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.76–2.94 Å. There are a spread of Mo–Al bond distances ranging from 2.66–3.00 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and eight Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–2.96 Å. There are a spread of Mo–Al bond distances ranging from 2.69–3.41 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are one shorter (2.57 Å) and one longer (2.75 Å) Mo–Mo bond lengths. There are a spread of Mo–Al bond distances ranging from 2.72–3.00 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.89 Å. In the sixth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.68–3.06 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the second Al site, Al is bonded to ten Mo and two Al atoms to form a mixture of distorted face and corner-sharing AlAl2Mo10 cuboctahedra. The Al–Al bond length is 2.71 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to ten Mo and two Al atoms. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. The Al–Al bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10In20Ni9 by Materials Project

Tm10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Tm–Ni bond lengths are 3.00 Å. There are four shorter (3.25 Å) and four longer (3.30 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Tm–Ni bond lengths are 3.00 Å. There are four shorter (3.24 Å) and four longer (3.34 Å) Tm–In bond lengths. In the third Tm site, Tm is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.88 Å) and one longer (3.35 Å) Tm–Ni bond lengths. There are a spread of Tm–In bond distances ranging from 3.08–3.35 Å. In the fourth Tm site, Tm is bonded in a 11-coordinate geometry to three Ni and eight In atoms. There are two shorter (3.01 Å) and one longer (3.03 Å) Tm–Ni bond lengths. There are a spread of Tm–In bond distances ranging from 3.16–3.37 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Tm and five In atoms. There are a spread of Ni–In bond distances ranging from 2.71–2.82 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.64 Å) and four longer (2.90 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Tm and six In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.97 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Tm, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.15–3.26 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Tm and three Ni atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Tm, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Tm, two Ni, and one In atom. In the fifth In site, In is bonded in a 6-coordinate geometry to four Tm and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb14Hg51 by Materials Project

Yb14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.78 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.22–3.67 Å. In the third Yb site, Yb is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.27–3.59 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.23–3.66 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.36–3.62 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.33 Å. In the second Hg site, Hg is bonded to four Yb and eight Hg atoms to form distorted face-sharing HgYb4Hg8 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.90–3.28 Å. In the third Hg site, Hg is bonded in a 12-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.13 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.31 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Yb and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.36 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Yb and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.34 Å. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and six Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to four Yb and four Hg atoms. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Yb and three equivalent Hg atoms. In the twelfth Hg site, Hg is bonded in a 4-coordinate geometry to four Yb and four Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Yb and six Hg atoms. Both Hg–Hg bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2C3 by Materials Project

Np2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Np3+ is bonded in a 6-coordinate geometry to six equivalent C2- atoms. There are three shorter (2.44 Å) and three longer (2.53 Å) Np–C bond lengths. C2- is bonded to four equivalent Np3+ and one C2- atom to form a mixture of distorted corner and edge-sharing CNp4C trigonal bipyramids. The C–C bond length is 1.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAu6 by Materials Project

NdAu6 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to sixteen Au+0.50- atoms. There are a spread of Nd–Au bond distances ranging from 3.20–3.91 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 Nd3+ and seven Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.33 Å. In the second Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and eight Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.79–2.95 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Nd3+ and nine Au+0.50- atoms. There are one shorter (2.81 Å) and one longer (2.95 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn17Co3 by Materials Project

Co3Zn17 is beta Plutonium-derived structured and crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with four equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with two equivalent ZnZn10Co2 cuboctahedra. There are a spread of Co–Zn bond distances ranging from 2.48–2.74 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Co and eight Zn atoms. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Zn bond distances ranging from 2.50–2.63 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Co and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.07 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Co and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.86 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.67–2.84 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Co and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.71 Å. In the sixth Zn site, Zn is bonded to two equivalent Co and ten Zn atoms to form distorted ZnZn10Co2 cuboctahedra that share faces with four equivalent CoZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to three Co and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.04 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to one Co and eleven Zn atoms. The Zn–Zn bond length is 2.89 Å. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Co and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sn5Au6 by Materials Project

Nd3Au6Sn5 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.43–3.74 Å. There are four shorter (3.47 Å) and two longer (3.51 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seven Au and seven Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.24–3.65 Å. There are a spread of Nd–Sn bond distances ranging from 3.36–3.71 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Nd, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.04 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.89 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Nd, four equivalent Au, and four Sn atoms. There are two shorter (2.79 Å) and two longer (3.03 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to four Nd, one Au, and four Sn atoms. The Au–Au bond length is 2.92 Å. There are a spread of Au–Sn bond distances ranging from 2.68–2.91 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Au, and six Sn atoms. There are four shorter (3.07 Å) and two longer (3.15 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Nd, five Au, and one Sn atom. The Sn–Sn bond length is 3.23 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four Nd and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd, six Au, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb by Materials Project

Nb is beta Plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.66–3.45 Å. In the second Nb site, Nb is bonded in a 1-coordinate geometry to twelve Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.66–3.31 Å. In the third Nb site, Nb is bonded in a 1-coordinate geometry to fourteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.68–3.44 Å. In the fourth Nb site, Nb is bonded in a 1-coordinate geometry to fourteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.96–3.35 Å. In the fifth Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.64–3.38 Å. In the sixth Nb site, Nb is bonded in a 1-coordinate geometry to eleven Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.16 Å. In the seventh Nb site, Nb is bonded in a 1-coordinate geometry to thirteen Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.71–3.12 Å. In the eighth Nb site, Nb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing NbNb12 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.68–3.14 Å. In the ninth Nb site, Nb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing NbNb12 cuboctahedra. There are a spread of Nb–Nb bond distances ranging from 2.82–2.92 Å. In the tenth Nb site, Nb is bonded in a 1-coordinate geometry to twelve Nb atoms. There are one shorter (2.88 Å) and one longer (3.14 Å) Nb–Nb bond lengths. In the eleventh Nb site, Nb is bonded in a 10-coordinate geometry to eleven Nb atoms. The Nb–Nb bond length is 2.68 Å. In the twelfth Nb site, Nb is bonded in a 10-coordinate geometry to eleven Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoP4F12 by Materials Project

CoP4F12 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CoP4F12 clusters. Co2+ is bonded in a tetrahedral geometry to four P+2.50+ atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) Co–P bond lengths. There are two inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a 3-coordinate geometry to one Co2+ and three F1- atoms. All P–F bond lengths are 1.58 Å. In the second P+2.50+ site, P+2.50+ is bonded in a 3-coordinate geometry to one Co2+ and three F1- atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) P–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TiH30C10S5(ClO3)2 by Materials Project

TiS5O6(CH3)10Cl2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, twenty methane molecules, and two TiS5O6 clusters. In each TiS5O6 cluster, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.29 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca14Hg51 by Materials Project

Ca14Hg51 is beta Plutonium-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.27–3.72 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to thirteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.32–3.57 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to fourteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.19–3.61 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to fifteen Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.37–3.59 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.28 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and eight Hg atoms. There are six shorter (3.14 Å) and two longer (3.25 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.37 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.35 Å. In the fifth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. All Hg–Hg bond lengths are 3.29 Å. In the sixth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are two shorter (3.00 Å) and one longer (3.25 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 2-coordinate geometry to four Ca and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.32 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to four Ca and seven Hg atoms. There are one shorter (2.99 Å) and one longer (3.27 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to four Ca and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.14–3.28 Å. In the tenth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and seven Hg atoms. In the twelfth Hg site, Hg is bonded to four Ca and eight Hg atoms to form a mixture of distorted edge and face-sharing HgCa4Hg8 cuboctahedra. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to three Ca and six Hg atoms. Both Hg–Hg bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd6 by Materials Project

Pd6B is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Pd6B clusters. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the second Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.08 Å. In the third Pd site, Pd is bonded in a single-bond geometry to one B atom. The Pd–B bond length is 2.07 Å. B is bonded in an octahedral geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThC3 by Materials Project

ThYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine C+2.33- atoms. There are a spread of Th–C bond distances ranging from 2.54–2.85 Å. Y3+ is bonded in a 6-coordinate geometry to six C+2.33- atoms. There are three shorter (2.55 Å) and three longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+2.33- sites. In the first C+2.33- site, C+2.33- is bonded to two equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th2C trigonal bipyramids that share corners with twelve equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th4C pentagonal bipyramids, and edges with four equivalent CY2Th2C trigonal bipyramids. The C–C bond length is 1.38 Å. In the second C+2.33- site, C+2.33- is bonded to four equivalent Th4+, two equivalent Y3+, and one C+2.33- atom to form distorted CY2Th4C pentagonal bipyramids that share corners with eight equivalent CY2Th4C pentagonal bipyramids, corners with twelve equivalent CY2Th2C trigonal bipyramids, edges with two equivalent CY2Th4C pentagonal bipyramids, edges with three equivalent CY2Th2C trigonal bipyramids, and faces with four equivalent CY2Th4C pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(GaAu2)2 by Materials Project

Na(Au2Ga)2 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to eleven Au and five Ga atoms. There are a spread of Na–Au bond distances ranging from 3.03–3.58 Å. There are a spread of Na–Ga bond distances ranging from 3.24–3.52 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to three equivalent Na, three Au, and three Ga atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.05 Å. There are a spread of Au–Ga bond distances ranging from 2.61–2.72 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to three equivalent Na, five Au, and four Ga atoms. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–Ga bond distances ranging from 2.67–2.86 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to three equivalent Na, three Au, and three Ga atoms. There are one shorter (2.82 Å) and one longer (2.83 Å) Au–Au bond lengths. There are a spread of Au–Ga bond distances ranging from 2.69–3.18 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to two equivalent Na, five Au, and four Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.62–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Na and seven Au atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Na and seven Au atoms.

36 MATERIALS SCIENCE↗