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DOE OSTI2020

Materials Data on Nd2Th8O19 by Materials Project

Th8Nd2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.51 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.47 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.44 Å) Th–O bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.43 Å) and five longer (2.44 Å) Th–O bond lengths. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.47 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.53 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.55 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2Th2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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DOE OSTI2020

Materials Data on La(BC)2 by Materials Project

LaB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All La–C bond lengths are 2.84 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent La2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.81 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Pr4+ and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BC)2 by Materials Project

TbB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.70 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Tb4+ and three equivalent B atoms.

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Materials Data on Nd(BC)2 by Materials Project

NdB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.79 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Nd2+ and three equivalent B3+ atoms.

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Materials Data on Sm(BC)2 by Materials Project

SmB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Sm–C bond lengths are 2.75 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent Sm2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaTcPb2 by Materials Project

TaTcPb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tc and ten Pb atoms. There are a spread of Ta–Tc bond distances ranging from 2.99–3.04 Å. There are a spread of Ta–Pb bond distances ranging from 3.02–3.50 Å. Tc is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Tc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Ta, four equivalent Tc, and four equivalent Pb atoms to form a mixture of distorted face and corner-sharing PbTa6Tc4Pb4 tetrahedra. All Pb–Pb bond lengths are 3.02 Å. In the second Pb site, Pb is bonded to four equivalent Ta and four equivalent Pb atoms to form distorted PbTa4Pb4 tetrahedra that share corners with twelve equivalent PbTa6Tc4Pb4 tetrahedra, edges with twelve equivalent PbTa4Pb4 tetrahedra, and faces with four equivalent PbTa6Tc4Pb4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on EuAg2Sn by Materials Project

EuAg2Sn is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Eu–Ag bond lengths. There are four shorter (3.58 Å) and two longer (3.62 Å) Eu–Sn bond lengths. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Sn atoms. There are one shorter (3.11 Å) and three longer (3.12 Å) Ag–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mg2Si)4 by Materials Project

Li(Mg2Si)4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a 5-coordinate geometry to one Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.80 Å) Mg–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al4SiPd by Materials Project

PdAl4Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.49 Å) and six longer (2.57 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Pd and one Si atom to form a mixture of distorted edge and corner-sharing AlSiPd3 tetrahedra. The Al–Si bond length is 2.68 Å. In the second Al site, Al is bonded to one Pd and three equivalent Si atoms to form a mixture of distorted edge and corner-sharing AlSi3Pd tetrahedra. All Al–Si bond lengths are 2.63 Å. Si is bonded in a body-centered cubic geometry to eight Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2SnPd3 by Materials Project

Mn2Pd3Sn is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are six shorter (2.75 Å) and two longer (2.83 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.66–2.83 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Mn–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. There are three shorter (2.76 Å) and one longer (2.80 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.81 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.76 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sn2PdAu by Materials Project

PdAuSn2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to two equivalent Au and six equivalent Sn atoms. Both Pd–Au bond lengths are 2.84 Å. All Pd–Sn bond lengths are 2.81 Å. Au is bonded in a distorted body-centered cubic geometry to two equivalent Pd and six equivalent Sn atoms. All Au–Sn bond lengths are 2.87 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Pd and three equivalent Au atoms.

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Materials Data on NiSn2Au by Materials Project

NiAuSn2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to two equivalent Au and six equivalent Sn atoms. Both Ni–Au bond lengths are 2.69 Å. All Ni–Sn bond lengths are 2.66 Å. Au is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six equivalent Sn atoms. All Au–Sn bond lengths are 2.88 Å. Sn is bonded in a 6-coordinate geometry to three equivalent Ni and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuBO3 by Materials Project

EuBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.62 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Eu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn3Sb3O14 by Materials Project

Er2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.50 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.59 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.56 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are four shorter (1.97 Å) and two longer (2.14 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two Mn+2.33+ atoms to form OEr2Mn2 tetrahedra that share corners with six OEr2Mn2 tetrahedra and an edgeedge with one OEr2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Er3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Mn+2.33+, and two Sb5+ atoms.

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Materials Data on SmTh4O10 by Materials Project

Th4SmO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.45 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Sm atom to form a mixture of edge and corner-sharing OSmTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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Materials Data on LaTh4O10 by Materials Project

Th4LaO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.42–2.45 Å. La is bonded in a body-centered cubic geometry to eight equivalent O atoms. All La–O bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one La atom to form a mixture of corner and edge-sharing OLaTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on YTh4O10 by Materials Project

Th4YO10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.41–2.44 Å. Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.42 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Th and one Y atom to form a mixture of edge and corner-sharing OYTh3 tetrahedra. In the second O site, O is bonded to four equivalent Th atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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