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DOE OSTI2020

Materials Data on HfSc by Materials Project

ScHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Hf atoms to form ScHf6Sc6 cuboctahedra that share corners with eighteen equivalent ScHf6Sc6 cuboctahedra, edges with six equivalent ScHf6Sc6 cuboctahedra, edges with twelve equivalent HfHf6Sc6 cuboctahedra, faces with eight equivalent ScHf6Sc6 cuboctahedra, and faces with twelve equivalent HfHf6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.24 Å. All Sc–Hf bond lengths are 3.17 Å. Hf is bonded to six equivalent Sc and six equivalent Hf atoms to form HfHf6Sc6 cuboctahedra that share corners with eighteen equivalent HfHf6Sc6 cuboctahedra, edges with six equivalent HfHf6Sc6 cuboctahedra, edges with twelve equivalent ScHf6Sc6 cuboctahedra, faces with eight equivalent HfHf6Sc6 cuboctahedra, and faces with twelve equivalent ScHf6Sc6 cuboctahedra. All Hf–Hf bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sc6Ga16Rh7 by Materials Project

Sc6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Rh and eight Ga atoms. All Sc–Rh bond lengths are 3.16 Å. There are four shorter (2.89 Å) and four longer (3.01 Å) Sc–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RhSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.73 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScPIr by Materials Project

ScIrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ir and five P atoms. There are two shorter (2.89 Å) and four longer (3.05 Å) Sc–Ir bond lengths. There are one shorter (2.67 Å) and four longer (2.75 Å) Sc–P bond lengths. Ir is bonded to six equivalent Sc, two equivalent Ir, and four P atoms to form a mixture of distorted face, edge, and corner-sharing IrSc6P4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.75 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ir atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2GeB2Ir5 by Materials Project

Sc2Ir5B2Ge 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 2.79–2.97 Å. There are one shorter (2.63 Å) and two longer (2.82 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 B, and two equivalent Ge atoms. Both Ir–B bond lengths are 2.23 Å. Both Ir–Ge bond lengths are 2.64 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 2.28 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Sn by Materials Project

Sc3Sn 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 Sn atoms to form distorted ScSc8Sn4 cuboctahedra that share corners with twelve equivalent ScSc8Sn4 cuboctahedra, edges with eight equivalent SnSc12 cuboctahedra, edges with sixteen equivalent ScSc8Sn4 cuboctahedra, faces with four equivalent SnSc12 cuboctahedra, and faces with fourteen equivalent ScSc8Sn4 cuboctahedra. All Sc–Sc bond lengths are 3.20 Å. All Sc–Sn bond lengths are 3.20 Å. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with twelve equivalent SnSc12 cuboctahedra, edges with twenty-four equivalent ScSc8Sn4 cuboctahedra, faces with six equivalent SnSc12 cuboctahedra, and faces with twelve equivalent ScSc8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3Te by Materials Project

Sc3Te 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 Te atoms to form distorted ScSc8Te4 cuboctahedra that share corners with four equivalent TeSc12 cuboctahedra, corners with fourteen equivalent ScSc8Te4 cuboctahedra, edges with six equivalent TeSc12 cuboctahedra, edges with twelve equivalent ScSc8Te4 cuboctahedra, faces with four equivalent TeSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Te4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.15–3.19 Å. There are two shorter (3.14 Å) and two longer (3.18 Å) Sc–Te bond lengths. Te is bonded to twelve equivalent Sc atoms to form TeSc12 cuboctahedra that share corners with six equivalent TeSc12 cuboctahedra, corners with twelve equivalent ScSc8Te4 cuboctahedra, edges with eighteen equivalent ScSc8Te4 cuboctahedra, faces with eight equivalent TeSc12 cuboctahedra, and faces with twelve equivalent ScSc8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2TiB2Ir5 by Materials Project

Sc2TiIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.98 Å. There are one shorter (2.69 Å) and two longer (2.83 Å) Sc–B bond lengths. Ti is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Ti–Ir bond lengths are 2.66 Å. 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 Ti, and two equivalent B atoms. Both Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.26 Å. 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 Sc2MnB2Ir5 by Materials Project

Sc2MnIr5B2 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 2.80–2.96 Å. There are one shorter (2.65 Å) and two longer (2.88 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.64 Å. 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 Mn, 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 2.27 Å. 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 Sc6Ga16Ir7 by Materials Project

Sc6Ir7Ga16 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 Ga atoms. All Sc–Ir bond lengths are 3.16 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Sc–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted face and corner-sharing IrSc4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.73 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.64 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 Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2Mn12GaGe11 by Materials Project

Sc2Mn12GaGe11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to eight Ge atoms to form distorted edge-sharing ScGe8 hexagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.74–2.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Ge atoms. The Mn–Ga bond length is 2.53 Å. There are a spread of Mn–Ge bond distances ranging from 2.49–2.67 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.50–2.66 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.96 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.63 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ga atoms. In the seventh Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScPO6 by Materials Project

ScPO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one ScPO4 framework. In the ScPO4 framework, Sc is bonded to four O atoms to form ScO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ScO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a linear geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a linear geometry to one Sc and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3Sn by Materials Project

Sc3Sn 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 Sn atoms to form distorted ScSc8Sn4 cuboctahedra that share corners with four equivalent SnSc12 cuboctahedra, corners with fourteen equivalent ScSc8Sn4 cuboctahedra, edges with six equivalent SnSc12 cuboctahedra, edges with twelve equivalent ScSc8Sn4 cuboctahedra, faces with four equivalent SnSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Sn4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.17–3.23 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Sc–Sn bond lengths. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with six equivalent SnSc12 cuboctahedra, corners with twelve equivalent ScSc8Sn4 cuboctahedra, edges with eighteen equivalent ScSc8Sn4 cuboctahedra, faces with eight equivalent SnSc12 cuboctahedra, and faces with twelve equivalent ScSc8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSc by Materials Project

YSc crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Y and six equivalent Sc atoms to form YY6Sc6 cuboctahedra that share corners with eighteen equivalent YY6Sc6 cuboctahedra, edges with six equivalent YY6Sc6 cuboctahedra, edges with twelve equivalent ScY6Sc6 cuboctahedra, faces with eight equivalent YY6Sc6 cuboctahedra, and faces with twelve equivalent ScY6Sc6 cuboctahedra. All Y–Y bond lengths are 3.48 Å. All Y–Sc bond lengths are 3.40 Å. Sc is bonded to six equivalent Y and six equivalent Sc atoms to form ScY6Sc6 cuboctahedra that share corners with eighteen equivalent ScY6Sc6 cuboctahedra, edges with six equivalent ScY6Sc6 cuboctahedra, edges with twelve equivalent YY6Sc6 cuboctahedra, faces with eight equivalent ScY6Sc6 cuboctahedra, and faces with twelve equivalent YY6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2CuB2Ir5 by Materials Project

Sc2Ir5CuB2 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 2.78–2.95 Å. There are one shorter (2.62 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 Cu, and two equivalent B atoms. Both Ir–Cu 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 2.27 Å. Cu 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 ScSnPt by Materials Project

ScPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (2.95 Å) and one longer (2.97 Å) Sc–Pt bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Sc–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.74 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAgGe by Materials Project

ScAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.06 Å) and four longer (3.25 Å) Sc–Ag bond lengths. There are one shorter (2.90 Å) and four longer (2.91 Å) Sc–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.64 Å) and two longer (2.69 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Pd7 by Materials Project

Sc6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Pd and eight Al atoms. All Sc–Pd bond lengths are 3.20 Å. There are four shorter (2.93 Å) and four longer (3.16 Å) Sc–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Sc and eight Al atoms to form distorted PdSc4Al8 cuboctahedra that share corners with four equivalent PdSc4Al8 cuboctahedra, corners with eight equivalent AlSc3Pd4 tetrahedra, edges with four equivalent AlSc3Pd4 tetrahedra, and faces with eight equivalent PdSc4Al8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–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 Pd atoms. In the second Al site, Al is bonded to three equivalent Sc and four Pd atoms to form distorted AlSc3Pd4 tetrahedra that share corners with six equivalent PdSc4Al8 cuboctahedra, corners with seven equivalent AlSc3Pd4 tetrahedra, edges with three equivalent PdSc4Al8 cuboctahedra, edges with three equivalent AlSc3Pd4 tetrahedra, and faces with three equivalent AlSc3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Bi by Materials Project

Sc3Bi 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 Bi atoms to form distorted ScSc8Bi4 cuboctahedra that share corners with four equivalent BiSc12 cuboctahedra, corners with fourteen equivalent ScSc8Bi4 cuboctahedra, edges with six equivalent BiSc12 cuboctahedra, edges with twelve equivalent ScSc8Bi4 cuboctahedra, faces with four equivalent BiSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Bi4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.19–3.30 Å. There are two shorter (3.21 Å) and two longer (3.26 Å) Sc–Bi bond lengths. Bi is bonded to twelve equivalent Sc atoms to form BiSc12 cuboctahedra that share corners with six equivalent BiSc12 cuboctahedra, corners with twelve equivalent ScSc8Bi4 cuboctahedra, edges with eighteen equivalent ScSc8Bi4 cuboctahedra, faces with eight equivalent BiSc12 cuboctahedra, and faces with twelve equivalent ScSc8Bi4 cuboctahedra.

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