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DOE OSTI2020

Materials Data on S(ClO)2 by Materials Project

SO2Cl2 is gamma plutonium structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight sulfuryl chloride molecules. S6+ is bonded in a distorted tetrahedral geometry to two equivalent O2- and two equivalent Cl1- atoms. Both S–O bond lengths are 1.43 Å. Both S–Cl bond lengths are 2.03 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7Pd20 by Materials Project

Pd20Te7 is beta Plutonium-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and three equivalent Te atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. There are one shorter (2.73 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Te bond lengths are 2.69 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–2.97 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.93 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. Both Pd–Pd bond lengths are 3.12 Å. There are a spread of Pd–Te bond distances ranging from 2.71–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6Al31Ni2 by Materials Project

Al31Mn6Ni2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share faces with two equivalent AlMn2Al8Ni2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.46–2.79 Å. In the second 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 2.41–2.54 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Mn–Al bond distances ranging from 2.45–2.97 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.51–2.78 Å. Ni is bonded in a 12-coordinate geometry to one Ni and eleven Al atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–Al bond distances ranging from 2.45–2.91 Å. There are thirteen inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Mn, two equivalent Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.03 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.94 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to one Mn, one Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.80 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.44–2.97 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to three Mn and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.59–3.04 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Mn, one Ni, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. In the eighth Al site, Al is bonded in a 1-coordinate geometry to three Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.07 Å. In the ninth Al site, Al is bonded in a 5-coordinate geometry to one Mn, two equivalent Ni, and six Al atoms. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Mn, one Ni, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the eleventh Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and six Al atoms. In the twelfth Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and six Al atoms. In the thirteenth Al site, Al is bonded to two Mn, two equivalent Ni, and eight Al atoms to form distorted AlMn2Al8Ni2 cuboctahedra that share a faceface with one MnAl12 cuboctahedra and a faceface with one AlMn2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Al19 by Materials Project

Mn4Al19 is beta Plutonium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Al atoms to form distorted MnAl12 cuboctahedra that share corners with five equivalent MnAl12 cuboctahedra, a faceface with one MnAl12 cuboctahedra, and a faceface with one AlMn2Al10 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.37–2.95 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to eleven Al atoms. There are a spread of Mn–Al bond distances ranging from 2.32–2.99 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to three Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.46–2.99 Å. In the second Al site, Al is bonded to two equivalent Mn and ten Al atoms to form distorted AlMn2Al10 cuboctahedra that share an edgeedge with one AlMn2Al10 cuboctahedra and faces with two equivalent MnAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–2.94 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to one Mn and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.92 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to three Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.99 Å. In the fifth Al site, Al is bonded in a 2-coordinate geometry to three Mn and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.05 Å. In the sixth Al site, Al is bonded in a distorted single-bond geometry to one Mn and five Al atoms. The Al–Al bond length is 2.99 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. All Al–Al bond lengths are 2.91 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Mn and ten Al atoms. There are two shorter (2.86 Å) and one longer (3.02 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Mn and thirteen Al atoms. The Al–Al bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(MnGa3)2 by Materials Project

Sc3(MnGa3)2 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three Mn and nine Ga atoms. There are a spread of Sc–Mn bond distances ranging from 3.00–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.17 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Mn and eleven Ga atoms. There are one shorter (2.98 Å) and one longer (3.25 Å) Sc–Mn bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Sc, one Mn, and eight Ga atoms. The Mn–Mn bond length is 2.67 Å. There are a spread of Mn–Ga bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to five Sc, one Mn, and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.42–2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to five Sc, three Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Mn, and four Ga atoms. There are one shorter (2.76 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Sc, three Mn, and three Ga atoms. The Ga–Ga bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10In20Ni9 by Materials Project

Ho10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Ho–Ni bond lengths are 3.01 Å. There are four shorter (3.25 Å) and four longer (3.34 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Ho–Ni bond lengths are 2.99 Å. There are four shorter (3.25 Å) and four longer (3.36 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.89 Å) and one longer (3.38 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.09–3.37 Å. In the fourth Ho site, Ho is bonded in a 11-coordinate geometry to three Ni and eight In atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.17–3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Ho and five In atoms. There are a spread of Ni–In bond distances ranging from 2.71–2.84 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.65 Å) and four longer (2.94 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ho and six In atoms. There are a spread of Ni–In bond distances ranging from 2.69–2.99 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Ho, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.15–3.28 Å. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Ni, and one In atom. In the third In site, In is bonded in a 11-coordinate geometry to four Ho, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 9-coordinate geometry to six Ho and three Ni atoms. In the fifth In site, In is bonded in a 6-coordinate geometry to four Ho and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu by Materials Project

Pu is beta Plutonium structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a cuboctahedral geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.00–3.31 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.61–3.64 Å. In the third Pu site, Pu is bonded in a 12-coordinate geometry to fourteen Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.05–3.58 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.09–3.42 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to twelve Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.89–3.42 Å. In the sixth Pu site, Pu is bonded in a 1-coordinate geometry to fourteen Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.91–3.58 Å. In the seventh Pu site, Pu is bonded in a 2-coordinate geometry to ten Pu atoms. The Pu–Pu bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4COF6 by Materials Project

BCO(BF2)3 is beta Plutonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight (hydroxymethyl)borane molecules and twenty-four difluoroborane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Br3N(O2F5)2 by Materials Project

NO2(OBrF3)2BrF4 is beta Plutonium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four BrF4 clusters; and eight OBrF3 clusters. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.83–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each OBrF3 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 1.82–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAsH20(C2O)4 by Materials Project

LiAsH20(C2O)4 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiAsH20(C2O)4 clusters. Li1+ is bonded in a 5-coordinate geometry to one As3- and four O2- atoms. The Li–As bond length is 2.75 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Li–O bond lengths. There are four inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the second C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the third C+1.25- site, C+1.25- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. In the fourth C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.44 Å. As3- is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3PH27C9BrN2 by Materials Project

Si3C9PN2H27Br is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Si3C9PN2H27Br clusters. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+3.89- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three C+3.89- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.79 Å. In the third Si4+ site, Si4+ is bonded to three C+3.89- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.79 Å. There are nine inequivalent C+3.89- sites. In the first C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded in a water-like geometry to one N3- and one Br1- atom. The P–N bond length is 1.70 Å. The P–Br bond length is 2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one P5+, and one N3- atom. The N–N bond length is 1.48 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Si4+ and one N3- atom. There are twenty-six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the seventeenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eighteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the nineteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twentieth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. Br1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4S8Cl6O by Materials Project

Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.02 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Ti–Cl bond lengths. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAu6 by Materials Project

PrAu6 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to sixteen Au+0.50- atoms. There are a spread of Pr–Au bond distances ranging from 3.20–3.88 Å. There are three inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Pr3+ and nine Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.36 Å. In the second Au+0.50- site, Au+0.50- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and seven Au+0.50- atoms. There are one shorter (2.81 Å) and two longer (3.03 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and eight Au+0.50- atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Au–Au bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2C3 by Materials Project

Sm2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine equivalent C2- atoms. There are a spread of Sm–C bond distances ranging from 2.59–2.90 Å. C2- is bonded to six equivalent Sm3+ and one C2- atom to form a mixture of distorted edge, face, and corner-sharing CSm6C trigonal bipyramids. The C–C bond length is 1.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In8Ni7 by Materials Project

Ce4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.70 Å) and two longer (3.10 Å) Ce–Ni bond lengths. There are a spread of Ce–In bond distances ranging from 3.29–3.53 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Ce–In bond distances ranging from 3.26–3.59 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to six Ni and six In atoms. There are two shorter (2.64 Å) and four longer (3.46 Å) Ce–Ni bond lengths. There are four shorter (3.39 Å) and two longer (3.53 Å) Ce–In bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ce, four Ni, and three In atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. There are one shorter (2.53 Å) and two longer (2.64 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce, four equivalent Ni, and four In atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, one Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.87 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ce, one Ni, and five In atoms. The Ni–Ni bond length is 2.83 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.70 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ce, six Ni, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ce, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.04–3.20 Å. In the third In site, In is bonded in a distorted water-like geometry to four Ce, two equivalent Ni, and four equivalent In atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.00 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Ni, and two equivalent In atoms. In the sixth In site, In is bonded to four equivalent Ce, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InCe4In4Ni4 cuboctahedra. In the seventh In site, In is bonded to four equivalent Ce and eight Ni atoms to form distorted face-sharing InCe4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8In6Au11 by Materials Project

Na8Au11In6 is beta Plutonium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and two In atoms. There are one shorter (3.27 Å) and one longer (3.53 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Na–In bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, six Au, and six In atoms. The Na–Na bond length is 3.33 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.39 Å. There are a spread of Na–In bond distances ranging from 3.33–3.72 Å. In the third Na site, Na is bonded in a 11-coordinate geometry to nine Au and three In atoms. There are a spread of Na–Au bond distances ranging from 3.18–3.73 Å. There are a spread of Na–In bond distances ranging from 3.38–3.44 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, nine Au, and three In atoms. There are one shorter (3.19 Å) and one longer (3.56 Å) Na–Na bond lengths. There are a spread of Na–Au bond distances ranging from 3.25–3.53 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–In bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, nine Au, and five In atoms. There are a spread of Na–Au bond distances ranging from 3.24–3.50 Å. There are a spread of Na–In bond distances ranging from 3.23–3.52 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to five Na, five Au, and two equivalent In atoms. There are a spread of Au–Au bond distances ranging from 2.95–3.02 Å. There are one shorter (2.68 Å) and one longer (2.94 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are two shorter (2.96 Å) and one longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.76 Å) and one longer (2.90 Å) Au–In bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.90 Å) and two longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.79 Å) and one longer (2.86 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three In atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two In atoms. There are one shorter (2.76 Å) and one longer (2.88 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are one shorter (2.95 Å) and one longer (3.27 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.79–3.05 Å. In the seventh Au site, Au is bonded in a 12-coordinate geometry to five Na, three Au, and four In atoms. There are a spread of Au–In bond distances ranging from 2.73–3.06 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the second In site, In is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third In site, In is bonded to five Na and seven Au atoms to form distorted corner-sharing InNa5Au7 cuboctahedra. In the fourth In site, In is bonded in a 5-coordinate geometry to five Na and four Au atoms.

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 4-coordinate geometry to four Mn and four Si atoms. There are two shorter (2.47 Å) and two longer (2.76 Å) Mn–Mn bond lengths. There are two shorter (2.38 Å) and two longer (2.42 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.76 Å. There are two shorter (2.50 Å) and two longer (2.61 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Mn and five Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.73 Å. There are a spread of Mn–Si bond distances ranging from 2.52–2.84 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to nine Mn and three Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.23–2.61 Å. There are a spread of Mn–Si bond distances ranging from 2.29–2.41 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.34–2.70 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to one Mn and four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.33–2.61 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eleven Mn and one Si atom. The Si–Si bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5B4 by Materials Project

Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.20–2.45 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to two equivalent Li and seven B atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.37–2.81 Å. In the third Li site, Li is bonded to eight Li and four equivalent B atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.41 Å) Li–Li bond lengths. There are two shorter (2.72 Å) and two longer (2.80 Å) Li–B bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are a spread of Li–B bond distances ranging from 2.17–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Li and four B atoms. There are a spread of B–B bond distances ranging from 1.72–1.97 Å. In the second B site, B is bonded in a 12-coordinate geometry to ten Li and two B atoms. The B–B bond length is 1.73 Å. In the third B site, B is bonded in a 10-coordinate geometry to six Li and four B atoms.

36 MATERIALS SCIENCE↗