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DOE OSTI2020

Materials Data on Sc3NbO7 by Materials Project

Sc3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.59 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.56 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.61 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.95–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.25 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom.

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Materials Data on ScAl2 by Materials Project

Al2Sc is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Al atoms. All Sc–Sc bond lengths are 3.28 Å. All Sc–Al bond lengths are 3.15 Å. Al is bonded to six equivalent Sc and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlSc6Al6 cuboctahedra. All Al–Al bond lengths are 2.68 Å.

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Materials Data on Sc3Tc by Materials Project

Sc3Tc 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 Tc atoms to form distorted ScSc8Tc4 cuboctahedra that share corners with four equivalent TcSc12 cuboctahedra, corners with fourteen equivalent ScSc8Tc4 cuboctahedra, edges with six equivalent TcSc12 cuboctahedra, edges with twelve equivalent ScSc8Tc4 cuboctahedra, faces with four equivalent TcSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Tc4 cuboctahedra. There are six shorter (3.03 Å) and two longer (3.22 Å) Sc–Sc bond lengths. There are two shorter (2.96 Å) and two longer (3.13 Å) Sc–Tc bond lengths. Tc is bonded to twelve equivalent Sc atoms to form TcSc12 cuboctahedra that share corners with six equivalent TcSc12 cuboctahedra, corners with twelve equivalent ScSc8Tc4 cuboctahedra, edges with eighteen equivalent ScSc8Tc4 cuboctahedra, faces with eight equivalent TcSc12 cuboctahedra, and faces with twelve equivalent ScSc8Tc4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3Hg by Materials Project

Sc3Hg is Uranium Silicide-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 Hg atoms to form distorted ScSc8Hg4 cuboctahedra that share corners with four equivalent HgSc12 cuboctahedra, corners with fourteen equivalent ScSc8Hg4 cuboctahedra, edges with six equivalent HgSc12 cuboctahedra, edges with twelve equivalent ScSc8Hg4 cuboctahedra, faces with four equivalent HgSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Hg4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.11–3.24 Å. There are two shorter (3.17 Å) and two longer (3.18 Å) Sc–Hg bond lengths. Hg is bonded to twelve equivalent Sc atoms to form HgSc12 cuboctahedra that share corners with six equivalent HgSc12 cuboctahedra, corners with twelve equivalent ScSc8Hg4 cuboctahedra, edges with eighteen equivalent ScSc8Hg4 cuboctahedra, faces with eight equivalent HgSc12 cuboctahedra, and faces with twelve equivalent ScSc8Hg4 cuboctahedra.

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Materials Data on Sc3Al by Materials Project

Sc3Al 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 Al atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent AlSc12 cuboctahedra, corners with fourteen equivalent ScSc8Al4 cuboctahedra, edges with six equivalent AlSc12 cuboctahedra, edges with twelve equivalent ScSc8Al4 cuboctahedra, faces with four equivalent AlSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Al4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.07–3.25 Å. There are two shorter (3.08 Å) and two longer (3.16 Å) Sc–Al bond lengths. Al is bonded to twelve equivalent Sc atoms to form AlSc12 cuboctahedra that share corners with six equivalent AlSc12 cuboctahedra, corners with twelve equivalent ScSc8Al4 cuboctahedra, edges with eighteen equivalent ScSc8Al4 cuboctahedra, faces with eight equivalent AlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Al4 cuboctahedra.

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Materials Data on ScGeRu by Materials Project

ScRuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ru and five Ge atoms. There are two shorter (2.98 Å) and four longer (3.01 Å) Sc–Ru bond lengths. There are four shorter (2.76 Å) and one longer (2.81 Å) Sc–Ge bond lengths. Ru 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 (2.66 Å) Ru–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 Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ru atoms.

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Materials Data on ScFeGe by Materials Project

ScFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (3.02 Å) and four longer (3.09 Å) Sc–Fe bond lengths. There are one shorter (2.74 Å) and four longer (2.77 Å) Sc–Ge bond lengths. Fe is bonded to six equivalent Sc, two equivalent Fe, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeSc6Fe2Ge4 cuboctahedra. Both Fe–Fe bond lengths are 2.56 Å. There are two shorter (2.47 Å) and two longer (2.58 Å) Fe–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 Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Fe atoms.

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Materials Data on Sc3Cd by Materials Project

Sc3Cd 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 Cd atoms to form distorted ScSc8Cd4 cuboctahedra that share corners with four equivalent CdSc12 cuboctahedra, corners with fourteen equivalent ScSc8Cd4 cuboctahedra, edges with six equivalent CdSc12 cuboctahedra, edges with twelve equivalent ScSc8Cd4 cuboctahedra, faces with four equivalent CdSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Cd4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.16–3.25 Å. All Sc–Cd bond lengths are 3.20 Å. Cd is bonded to twelve equivalent Sc atoms to form CdSc12 cuboctahedra that share corners with six equivalent CdSc12 cuboctahedra, corners with twelve equivalent ScSc8Cd4 cuboctahedra, edges with eighteen equivalent ScSc8Cd4 cuboctahedra, faces with eight equivalent CdSc12 cuboctahedra, and faces with twelve equivalent ScSc8Cd4 cuboctahedra.

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Materials Data on ScNb by Materials Project

ScNb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Nb atoms to form ScSc6Nb6 cuboctahedra that share corners with eighteen equivalent ScSc6Nb6 cuboctahedra, edges with six equivalent ScSc6Nb6 cuboctahedra, edges with twelve equivalent NbSc6Nb6 cuboctahedra, faces with eight equivalent ScSc6Nb6 cuboctahedra, and faces with twelve equivalent NbSc6Nb6 cuboctahedra. All Sc–Sc bond lengths are 3.07 Å. All Sc–Nb bond lengths are 3.09 Å. Nb is bonded to six equivalent Sc and six equivalent Nb atoms to form NbSc6Nb6 cuboctahedra that share corners with eighteen equivalent NbSc6Nb6 cuboctahedra, edges with six equivalent NbSc6Nb6 cuboctahedra, edges with twelve equivalent ScSc6Nb6 cuboctahedra, faces with eight equivalent NbSc6Nb6 cuboctahedra, and faces with twelve equivalent ScSc6Nb6 cuboctahedra. All Nb–Nb bond lengths are 3.07 Å.

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Materials Data on Hf5Sc by Materials Project

ScHf5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded to twelve Hf atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent HfHf9Sc3 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve HfHf10Sc2 cuboctahedra, faces with two equivalent ScHf12 cuboctahedra, and faces with eighteen HfHf10Sc2 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Sc–Hf bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the second Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the third Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.13 Å. In the fourth Hf site, Hf is bonded to three equivalent Sc and nine Hf atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent ScHf12 cuboctahedra, corners with nine equivalent HfHf9Sc3 cuboctahedra, edges with eighteen HfHf10Sc2 cuboctahedra, faces with three equivalent ScHf12 cuboctahedra, and faces with seventeen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.21 Å.

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Materials Data on Sc3Al by Materials Project

Sc3Al 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 Al atoms to form ScSc8Al4 cuboctahedra that share corners with twelve equivalent ScSc8Al4 cuboctahedra, edges with eight equivalent AlSc12 cuboctahedra, edges with sixteen equivalent ScSc8Al4 cuboctahedra, faces with four equivalent AlSc12 cuboctahedra, and faces with fourteen equivalent ScSc8Al4 cuboctahedra. All Sc–Sc bond lengths are 3.13 Å. All Sc–Al bond lengths are 3.13 Å. Al is bonded to twelve equivalent Sc atoms to form AlSc12 cuboctahedra that share corners with twelve equivalent AlSc12 cuboctahedra, edges with twenty-four equivalent ScSc8Al4 cuboctahedra, faces with six equivalent AlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Al4 cuboctahedra.

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Materials Data on Sc6Al16Ir7 by Materials Project

Sc6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ir and eight Al atoms. All Sc–Ir bond lengths are 3.14 Å. There are four shorter (2.93 Å) and four longer (3.01 Å) Sc–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing IrSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ir atoms.

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Materials Data on Sc6Ga16Ru7 by Materials Project

Sc6Ru7Ga16 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 Ga atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.85 Å) and four longer (2.91 Å) Sc–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RuSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.70 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Ru atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ru atoms.

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Materials Data on TbSc by Materials Project

TbSc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Sc atoms to form distorted TbTb6Sc6 cuboctahedra that share corners with eighteen equivalent TbTb6Sc6 cuboctahedra, edges with six equivalent TbTb6Sc6 cuboctahedra, edges with twelve equivalent ScTb6Sc6 cuboctahedra, faces with eight equivalent TbTb6Sc6 cuboctahedra, and faces with twelve equivalent ScTb6Sc6 cuboctahedra. All Tb–Tb bond lengths are 3.50 Å. All Tb–Sc bond lengths are 3.37 Å. Sc is bonded to six equivalent Tb and six equivalent Sc atoms to form distorted ScTb6Sc6 cuboctahedra that share corners with eighteen equivalent ScTb6Sc6 cuboctahedra, edges with six equivalent ScTb6Sc6 cuboctahedra, edges with twelve equivalent TbTb6Sc6 cuboctahedra, faces with eight equivalent ScTb6Sc6 cuboctahedra, and faces with twelve equivalent TbTb6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.50 Å.

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Materials Data on ZrSc by Materials Project

ScZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Zr atoms to form ScZr6Sc6 cuboctahedra that share corners with eighteen equivalent ScZr6Sc6 cuboctahedra, edges with six equivalent ScZr6Sc6 cuboctahedra, edges with twelve equivalent ZrZr6Sc6 cuboctahedra, faces with eight equivalent ScZr6Sc6 cuboctahedra, and faces with twelve equivalent ZrZr6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.27 Å. All Sc–Zr bond lengths are 3.19 Å. Zr is bonded to six equivalent Sc and six equivalent Zr atoms to form ZrZr6Sc6 cuboctahedra that share corners with eighteen equivalent ZrZr6Sc6 cuboctahedra, edges with six equivalent ZrZr6Sc6 cuboctahedra, edges with twelve equivalent ScZr6Sc6 cuboctahedra, faces with eight equivalent ZrZr6Sc6 cuboctahedra, and faces with twelve equivalent ScZr6Sc6 cuboctahedra. All Zr–Zr bond lengths are 3.27 Å.

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Materials Data on MgSc by Materials Project

MgSc is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form distorted MgMg4Sc8 cuboctahedra that share corners with eight equivalent ScMg8Sc4 cuboctahedra, corners with ten equivalent MgMg4Sc8 cuboctahedra, edges with six equivalent MgMg4Sc8 cuboctahedra, edges with twelve equivalent ScMg8Sc4 cuboctahedra, faces with eight equivalent ScMg8Sc4 cuboctahedra, and faces with twelve equivalent MgMg4Sc8 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.36 Å) Mg–Mg bond lengths. There are six shorter (3.15 Å) and two longer (3.17 Å) Mg–Sc bond lengths. Sc is bonded to eight equivalent Mg and four equivalent Sc atoms to form distorted ScMg8Sc4 cuboctahedra that share corners with eight equivalent MgMg4Sc8 cuboctahedra, corners with ten equivalent ScMg8Sc4 cuboctahedra, edges with six equivalent ScMg8Sc4 cuboctahedra, edges with twelve equivalent MgMg4Sc8 cuboctahedra, faces with eight equivalent MgMg4Sc8 cuboctahedra, and faces with twelve equivalent ScMg8Sc4 cuboctahedra. There are two shorter (3.34 Å) and two longer (3.36 Å) Sc–Sc bond lengths.

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Materials Data on Sc2CoB2Ir5 by Materials Project

Sc2Ir5CoB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-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 (2.63 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 four equivalent Sc, two equivalent Co, and two equivalent B atoms. Both Ir–Co bond lengths are 2.61 Å. Both Ir–B bond lengths are 2.19 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. Co 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↗
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Materials Data on ScGePd by Materials Project

ScPdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Pd and five Ge atoms. There are two shorter (2.97 Å) and four longer (3.18 Å) Sc–Pd bond lengths. There are four shorter (2.83 Å) and one longer (2.86 Å) Sc–Ge bond lengths. Pd is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.59 Å) and two longer (2.60 Å) Pd–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 Pd atoms. In the second Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Sc and six equivalent Pd atoms.

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