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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on ScIn3 by Materials Project

In3Sc is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent In atoms to form ScIn12 cuboctahedra that share corners with twelve equivalent ScIn12 cuboctahedra, edges with twenty-four equivalent InSc4In8 cuboctahedra, faces with six equivalent ScIn12 cuboctahedra, and faces with twelve equivalent InSc4In8 cuboctahedra. All Sc–In bond lengths are 3.21 Å. In is bonded to four equivalent Sc and eight equivalent In atoms to form distorted InSc4In8 cuboctahedra that share corners with twelve equivalent InSc4In8 cuboctahedra, edges with eight equivalent ScIn12 cuboctahedra, edges with sixteen equivalent InSc4In8 cuboctahedra, faces with four equivalent ScIn12 cuboctahedra, and faces with fourteen equivalent InSc4In8 cuboctahedra. All In–In bond lengths are 3.21 Å.

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Materials Data on Sc3P2 by Materials Project

Sc3P2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Sc–P bond distances ranging from 2.67–3.20 Å. In the second Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of corner and edge-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.60–2.76 Å. In the third Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of distorted corner and edge-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.67–2.71 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to seven Sc2+ atoms to form a mixture of distorted corner and edge-sharing PSc7 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms.

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Materials Data on ScAl3 by Materials Project

Al3Sc is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Al atoms to form ScAl12 cuboctahedra that share corners with twelve equivalent ScAl12 cuboctahedra, edges with twenty-four equivalent AlSc4Al8 cuboctahedra, faces with six equivalent ScAl12 cuboctahedra, and faces with twelve equivalent AlSc4Al8 cuboctahedra. All Sc–Al bond lengths are 2.90 Å. Al is bonded to four equivalent Sc and eight equivalent Al atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent AlSc4Al8 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with sixteen equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with fourteen equivalent AlSc4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å.

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Materials Data on ScCo by Materials Project

ScCo1 is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Sc–Co bond lengths are 2.70 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

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Materials Data on GdScSi by Materials Project

GdScSi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are one shorter (3.08 Å) and four longer (3.10 Å) Gd–Si bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.88 Å. Si is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScB2 by Materials Project

ScB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. All Sc–B bond lengths are 2.53 Å. B is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent B atoms. All B–B bond lengths are 1.82 Å.

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Materials Data on Sc3As2 by Materials Project

Sc3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of distorted edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.77–2.82 Å. In the second Sc2+ site, Sc2+ is bonded to five As3- atoms to form a mixture of edge and corner-sharing ScAs5 square pyramids. There are a spread of Sc–As bond distances ranging from 2.70–2.83 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Sc–As bond distances ranging from 2.75–3.24 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to eight Sc2+ atoms. In the second As3- site, As3- is bonded to seven Sc2+ atoms to form a mixture of distorted edge and corner-sharing AsSc7 pentagonal bipyramids.

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Materials Data on Sc3P2 by Materials Project

Sc3P2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of face, edge, and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.61–2.75 Å. In the second Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of face, edge, and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.60–2.78 Å. In the third Sc2+ site, Sc2+ is bonded to five P3- atoms to form a mixture of distorted edge and corner-sharing ScP5 square pyramids. There are a spread of Sc–P bond distances ranging from 2.65–3.00 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to seven Sc2+ atoms to form distorted edge-sharing PSc7 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Sc2+ atoms.

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Materials Data on ScIr2 by Materials Project

ScIr2 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 twelve equivalent Ir atoms. All Sc–Ir bond lengths are 3.07 Å. Ir is bonded to six equivalent Sc and six equivalent Ir atoms to form a mixture of edge, corner, and face-sharing IrSc6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.62 Å.

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Materials Data on ScCo2 by Materials Project

ScCo2 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 twelve equivalent Co atoms. All Sc–Co bond lengths are 2.86 Å. Co is bonded to six equivalent Sc and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoSc6Co6 cuboctahedra. All Co–Co bond lengths are 2.44 Å.

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Materials Data on ScPd3 by Materials Project

ScPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing ScPd12 cuboctahedra. All Sc–Pd bond lengths are 2.84 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Sc atoms.

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Materials Data on ScCl by Materials Project

ScCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six ScCl sheets oriented in the (0, 0, 1) direction. Sc is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Sc–Cl bond lengths are 2.60 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms.

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Materials Data on Sc2GeO5 by Materials Project

Sc2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with two GeO4 tetrahedra, edges with four ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Sc–O bond distances ranging from 2.06–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.22 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of Sc–O bond distances ranging from 2.05–2.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form distorted edge-sharing OSc4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ScPd by Materials Project

PdSc is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.87 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

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Materials Data on ScSi2 by Materials Project

ScSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing ScSi12 cuboctahedra. All Sc–Si bond lengths are 2.95 Å. Si is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å.

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Materials Data on ScInAu2 by Materials Project

ScAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Sc–Au bond lengths are 2.95 Å. Au is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent In atoms. All Au–In bond lengths are 2.95 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

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Materials Data on ScCd3 by Materials Project

ScCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Cd atoms to form ScCd12 cuboctahedra that share corners with six equivalent ScCd12 cuboctahedra, corners with twelve equivalent CdSc4Cd8 cuboctahedra, edges with eighteen equivalent CdSc4Cd8 cuboctahedra, faces with eight equivalent ScCd12 cuboctahedra, and faces with twelve equivalent CdSc4Cd8 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.20 Å) Sc–Cd bond lengths. Cd is bonded to four equivalent Sc and eight equivalent Cd atoms to form distorted CdSc4Cd8 cuboctahedra that share corners with four equivalent ScCd12 cuboctahedra, corners with fourteen equivalent CdSc4Cd8 cuboctahedra, edges with six equivalent ScCd12 cuboctahedra, edges with twelve equivalent CdSc4Cd8 cuboctahedra, faces with four equivalent ScCd12 cuboctahedra, and faces with sixteen equivalent CdSc4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.07–3.21 Å.

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Materials Data on Sc2Co by Materials Project

CoSc2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Sc–Co bond lengths are 2.71 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Sc atoms.

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