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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on ScGeOs by Materials Project

ScOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Sc–Os bond lengths. There are four shorter (2.75 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Os is bonded in a 10-coordinate geometry to six equivalent Sc and four Ge atoms. There are two shorter (2.49 Å) and two longer (2.64 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Ni7 by Materials Project

Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ni and eight Al atoms. All Sc–Ni bond lengths are 3.09 Å. There are four shorter (2.86 Å) and four longer (3.02 Å) Sc–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.66 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three equivalent Ni, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2NiB2Ir5 by Materials Project

Sc2Ir5NiB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.95 Å. There are one shorter (2.62 Å) and two longer (2.86 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ni, and two equivalent B atoms. Both Ir–Ni bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.21 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuGe by Materials Project

ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Cu and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.15 Å) Sc–Cu bond lengths. There are four shorter (2.79 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Cu is bonded to six equivalent Sc, two equivalent Cu, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CuSc6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Os7 by Materials Project

Sc6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.92 Å) and four longer (2.96 Å) Sc–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing OsSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Ru7 by Materials Project

Sc6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.92 Å) and four longer (2.97 Å) Sc–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing RuSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.71 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Hg by Materials Project

Sc3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Hg atoms to form distorted ScSc8Hg4 cuboctahedra that share corners with twelve equivalent ScSc8Hg4 cuboctahedra, edges with eight equivalent HgSc12 cuboctahedra, edges with sixteen equivalent ScSc8Hg4 cuboctahedra, faces with four equivalent HgSc12 cuboctahedra, and faces with fourteen equivalent ScSc8Hg4 cuboctahedra. All Sc–Sc bond lengths are 3.17 Å. All Sc–Hg bond lengths are 3.17 Å. Hg is bonded to twelve equivalent Sc atoms to form HgSc12 cuboctahedra that share corners with twelve equivalent HgSc12 cuboctahedra, edges with twenty-four equivalent ScSc8Hg4 cuboctahedra, faces with six equivalent HgSc12 cuboctahedra, and faces with twelve equivalent ScSc8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3V by Materials Project

Sc3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent V atoms to form distorted ScSc8V4 cuboctahedra that share corners with four equivalent VSc12 cuboctahedra, corners with fourteen equivalent ScSc8V4 cuboctahedra, edges with six equivalent VSc12 cuboctahedra, edges with twelve equivalent ScSc8V4 cuboctahedra, faces with four equivalent VSc12 cuboctahedra, and faces with sixteen equivalent ScSc8V4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.08–3.25 Å. There are two shorter (3.04 Å) and two longer (3.17 Å) Sc–V bond lengths. V is bonded to twelve equivalent Sc atoms to form VSc12 cuboctahedra that share corners with six equivalent VSc12 cuboctahedra, corners with twelve equivalent ScSc8V4 cuboctahedra, edges with eighteen equivalent ScSc8V4 cuboctahedra, faces with eight equivalent VSc12 cuboctahedra, and faces with twelve equivalent ScSc8V4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3Ga by Materials Project

Sc3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Ga atoms to form distorted ScSc8Ga4 cuboctahedra that share corners with four equivalent GaSc12 cuboctahedra, corners with fourteen equivalent ScSc8Ga4 cuboctahedra, edges with six equivalent GaSc12 cuboctahedra, edges with twelve equivalent ScSc8Ga4 cuboctahedra, faces with four equivalent GaSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Ga4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.03–3.21 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Sc–Ga bond lengths. Ga is bonded to twelve equivalent Sc atoms to form GaSc12 cuboctahedra that share corners with six equivalent GaSc12 cuboctahedra, corners with twelve equivalent ScSc8Ga4 cuboctahedra, edges with eighteen equivalent ScSc8Ga4 cuboctahedra, faces with eight equivalent GaSc12 cuboctahedra, and faces with twelve equivalent ScSc8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCuGe by Materials Project

ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Cu and six equivalent Ge atoms. There are one shorter (2.72 Å) and four longer (2.81 Å) Sc–Cu bond lengths. There are two shorter (2.92 Å) and four longer (3.09 Å) Sc–Ge bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ge atoms. All Cu–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Os7 by Materials Project

Sc6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Ga atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.87 Å) and four longer (2.94 Å) Sc–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing OsSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Tl by Materials Project

Sc3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Tl atoms to form ScSc8Tl4 cuboctahedra that share corners with four equivalent TlSc12 cuboctahedra, corners with fourteen equivalent ScSc8Tl4 cuboctahedra, edges with six equivalent TlSc12 cuboctahedra, edges with twelve equivalent ScSc8Tl4 cuboctahedra, faces with four equivalent TlSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Tl4 cuboctahedra. There are two shorter (3.19 Å) and six longer (3.24 Å) Sc–Sc bond lengths. All Sc–Tl bond lengths are 3.22 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with six equivalent TlSc12 cuboctahedra, corners with twelve equivalent ScSc8Tl4 cuboctahedra, edges with eighteen equivalent ScSc8Tl4 cuboctahedra, faces with eight equivalent TlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ScGeRh by Materials Project

ScRhGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Rh and five Ge atoms. There are two shorter (2.97 Å) and four longer (3.11 Å) Sc–Rh bond lengths. There are four shorter (2.79 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Rh, and four Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2BeB2Ir5 by Materials Project

BeSc2Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Be–Ir bond lengths are 2.53 Å. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.76–2.93 Å. There are one shorter (2.58 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Be, four equivalent Sc, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 7-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(Al3Co)3 by Materials Project

Sc2(CoAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Sc–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.45–2.56 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.80 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and two equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sc, three Co, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Sc by Materials Project

Mg4Sc is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with twelve MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg6Sc6 cuboctahedra, edges with eighteen MgMg9Sc3 cuboctahedra, faces with six equivalent ScMg6Sc6 cuboctahedra, and faces with twelve MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Sc bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with three equivalent ScMg6Sc6 cuboctahedra, corners with nine MgMg9Sc3 cuboctahedra, edges with three equivalent ScMg6Sc6 cuboctahedra, edges with twenty-one MgMg9Sc3 cuboctahedra, and faces with eighteen MgMg9Sc3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.22 Å) Mg–Mg bond lengths. Sc is bonded to six equivalent Mg and six equivalent Sc atoms to form ScMg6Sc6 cuboctahedra that share corners with six MgMg12 cuboctahedra, corners with six equivalent ScMg6Sc6 cuboctahedra, edges with six equivalent ScMg6Sc6 cuboctahedra, edges with eighteen MgMg9Sc3 cuboctahedra, faces with six equivalent ScMg6Sc6 cuboctahedra, and faces with twelve equivalent MgMg9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.20 Å.

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DOE OSTI2020

Materials Data on Hf3ScSi4 by Materials Project

ScHf3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.94 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.91 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.91 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Sc, six Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sc, five Hf, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiSn by Materials Project

ScNiSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Ni and six equivalent Sn atoms. There are four shorter (2.84 Å) and one longer (2.85 Å) Sc–Ni bond lengths. There are two shorter (3.00 Å) and four longer (3.09 Å) Sc–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Ni–Sn bond lengths are 2.64 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.66 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Ni atoms.

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