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At least 829 records · Page 46
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DOE OSTI2020

Materials Data on Sc3BPb by Materials Project

PbBSc3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted linear geometry to two equivalent B and four equivalent Pb atoms. Both Sc–B bond lengths are 2.34 Å. All Sc–Pb bond lengths are 3.32 Å. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent PbSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Pb is bonded to twelve equivalent Sc atoms to form PbSc12 cuboctahedra that share corners with twelve equivalent PbSc12 cuboctahedra, faces with six equivalent PbSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBPd3 by Materials Project

TmPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Pd atoms to form TmPd12 cuboctahedra that share corners with twelve equivalent TmPd12 cuboctahedra, faces with six equivalent TmPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Tm–Pd bond lengths are 3.04 Å. Pd is bonded to four equivalent Tm and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdTm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.15 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent TmPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBPd3 by Materials Project

YbPd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Pd atoms to form YbPd12 cuboctahedra that share corners with twelve equivalent YbPd12 cuboctahedra, faces with six equivalent YbPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Yb–Pd bond lengths are 3.03 Å. Pd is bonded to four equivalent Yb and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdYb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.14 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent YbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ReB2 by Materials Project

Ti2ReB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to four equivalent Re and six equivalent B atoms. All Ti–Re bond lengths are 2.70 Å. There are four shorter (2.38 Å) and two longer (2.39 Å) Ti–B bond lengths. Re is bonded to eight equivalent Ti and four equivalent B atoms to form a mixture of face and corner-sharing ReTi8B4 cuboctahedra. All Re–B bond lengths are 2.42 Å. B is bonded in a 9-coordinate geometry to six equivalent Ti, two equivalent Re, and one B atom. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UB2Ru3 by Materials Project

URu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, twelve equivalent Ru, and six equivalent B atoms. Both U–U bond lengths are 2.97 Å. All U–Ru bond lengths are 3.13 Å. All U–B bond lengths are 3.19 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent B atoms. All Ru–B bond lengths are 2.18 Å. B is bonded in a 6-coordinate geometry to three equivalent U and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BRu)4 by Materials Project

Y(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Y3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Y–B bond distances ranging from 2.97–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Y3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3SnB by Materials Project

SnBSc3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted linear geometry to two equivalent B and four equivalent Sn atoms. Both Sc–B bond lengths are 2.33 Å. All Sc–Sn bond lengths are 3.29 Å. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent SnSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with twelve equivalent SnSc12 cuboctahedra, faces with six equivalent SnSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.07 Å) Zr–Zr bond lengths. There are nine shorter (2.90 Å) and three longer (2.95 Å) Zr–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3TlB by Materials Project

Sc3TlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Tl and two equivalent B atoms. All Sc–Tl bond lengths are 3.32 Å. Both Sc–B bond lengths are 2.35 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with twelve equivalent TlSc12 cuboctahedra, faces with six equivalent TlSc12 cuboctahedra, and faces with eight equivalent BSc6 octahedra. B is bonded to six equivalent Sc atoms to form BSc6 octahedra that share corners with six equivalent BSc6 octahedra and faces with eight equivalent TlSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmB2 by Materials Project

SmB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing SmB12 cuboctahedra. All Sm–B bond lengths are 2.79 Å. B is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent B atoms. All B–B bond lengths are 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4 by Materials Project

Ta3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. In the second Ta4+ site, Ta4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta4+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Ta4+ and three B3- atoms. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiB by Materials Project

TiB is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti3+ is bonded to four equivalent B3- atoms to form corner-sharing TiB4 tetrahedra. All Ti–B bond lengths are 2.15 Å. B3- is bonded to four equivalent Ti3+ atoms to form corner-sharing BTi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2W by Materials Project

WB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. W6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing WB12 cuboctahedra. All W–B bond lengths are 2.43 Å. B3- is bonded in a 3-coordinate geometry to six equivalent W6+ and three equivalent B3- atoms. All B–B bond lengths are 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbB2 by Materials Project

YbB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded to twelve equivalent B atoms to form a mixture of face and edge-sharing YbB12 cuboctahedra. All Yb–B bond lengths are 2.73 Å. B is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent B atoms. All B–B bond lengths are 1.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb by Materials Project

InSb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded in a body-centered cubic geometry to eight equivalent Sb3- atoms. All In–Sb bond lengths are 3.30 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSb by Materials Project

InSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing InSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Sb bond lengths are 3.07 Å. Sb3- is bonded to six equivalent In3+ atoms to form a mixture of corner and edge-sharing SbIn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn2 by Materials Project

ZrMn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are three shorter (3.04 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the seventh Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.90–2.94 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. In the third Mn site, Mn is bonded to six Zr and six Mn atoms to form a mixture of edge, face, and corner-sharing MnZr6Mn6 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SiIr)2 by Materials Project

La(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) La–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. All Ir–Si bond lengths are 2.46 Å. In the second Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La2+ and five Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent La2+ and four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗