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DOE OSTI2020

Materials Data on Sc4Si2Pt7 by Materials Project

Sc4Pt7Si2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a distorted q6 geometry to ten Pt+1.43- atoms. There are a spread of Sc–Pt bond distances ranging from 2.78–2.95 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Sc–Pt bond distances ranging from 2.91–3.10 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to four Sc+2.50+ and two equivalent Si atoms. Both Pt–Si bond lengths are 2.40 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to six Sc+2.50+ and one Si atom. The Pt–Si bond length is 2.45 Å. In the third Pt+1.43- site, Pt+1.43- is bonded in a distorted square co-planar geometry to four equivalent Sc+2.50+ atoms. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to six Sc+2.50+ and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Pt–Si bond lengths. Si is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.

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Materials Data on ThSc3 by Materials Project

ThSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Sc atoms to form ThSc12 cuboctahedra that share corners with four equivalent ThSc12 cuboctahedra, corners with eight equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen equivalent ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.42 Å) Th–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Th and eight Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.42 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Th and eight equivalent Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent ScTh4Sc8 cuboctahedra, corners with eight equivalent ThSc12 cuboctahedra, edges with twenty-four ScTh4Sc8 cuboctahedra, faces with six equivalent ThSc12 cuboctahedra, and faces with twelve ScTh4Sc8 cuboctahedra.

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Materials Data on NaSc3 by Materials Project

NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Sc atoms to form NaSc12 cuboctahedra that share corners with four equivalent NaSc12 cuboctahedra, corners with eight equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen equivalent ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.36 Å) Na–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Na and eight Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent ScNa4Sc8 cuboctahedra, edges with eight equivalent NaSc12 cuboctahedra, edges with sixteen ScNa4Sc8 cuboctahedra, faces with four equivalent NaSc12 cuboctahedra, and faces with fourteen ScNa4Sc8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.36 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Na and eight equivalent Sc atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent ScNa4Sc8 cuboctahedra, corners with eight equivalent NaSc12 cuboctahedra, edges with twenty-four ScNa4Sc8 cuboctahedra, faces with six equivalent NaSc12 cuboctahedra, and faces with twelve ScNa4Sc8 cuboctahedra.

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Materials Data on Sc3Ga5 by Materials Project

Sc3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.70–3.13 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.20 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Sc and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms.

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Materials Data on Sc6Te2Ru by Materials Project

Sc6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Sc–Ru bond lengths are 2.68 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Sc–Ru bond length is 2.98 Å. All Sc–Te bond lengths are 3.09 Å. Ru is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

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Materials Data on Sc3Si3Mo2 by Materials Project

Sc3Mo2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent ScSi6 octahedra, corners with five equivalent ScSi5 trigonal bipyramids, and faces with four equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Sc–Si bond distances ranging from 2.63–2.92 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Si4- atoms to form distorted ScSi6 octahedra that share corners with six equivalent ScSi6 octahedra, corners with four equivalent ScSi5 trigonal bipyramids, edges with three equivalent ScSi6 octahedra, faces with two equivalent ScSi6 octahedra, and faces with two equivalent ScSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Sc–Si bond distances ranging from 2.70–2.76 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.55–2.87 Å. In the second Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.87 Å. In the third Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.54–2.85 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc+2.67+ and five Mo2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc+2.67+ and three Mo2+ atoms.

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Materials Data on Zr5Sc5Ga6 by Materials Project

Sc5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.86–2.89 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.20 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.78–3.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.19 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.21 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc and five Zr atoms.

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Materials Data on Sc6MnTe2 by Materials Project

Sc6MnTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Sc–Mn bond lengths are 2.65 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Sc–Mn bond length is 2.94 Å. All Sc–Te bond lengths are 3.09 Å. Mn is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

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Materials Data on Hf5Sc5Ge6 by Materials Project

Sc5Hf5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.72–3.06 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Sc–Ge bond lengths. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Hf atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc and three Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms.

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Materials Data on Sc7P3 by Materials Project

Sc7P3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent P atoms. All Sc–P bond lengths are 2.66 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent P atoms. There are two shorter (2.71 Å) and two longer (3.05 Å) Sc–P bond lengths. In the third Sc site, Sc is bonded in a distorted T-shaped geometry to three equivalent P atoms. There are two shorter (2.64 Å) and one longer (2.71 Å) Sc–P bond lengths. P is bonded in a 6-coordinate geometry to eight Sc atoms.

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Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Sc bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, and faces with twenty MgMg10Sc2 cuboctahedra.

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Materials Data on Sc2SnAu2 by Materials Project

Sc2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.83 Å) and four longer (2.95 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.41 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.32 Å. Au is bonded in a 8-coordinate geometry to six Sc and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.02 Å. Sn is bonded in a 12-coordinate geometry to eight Sc and four equivalent Au atoms.

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Materials Data on NpSc3 by Materials Project

NpSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Sc atoms to form NpSc12 cuboctahedra that share corners with four equivalent NpSc12 cuboctahedra, corners with eight equivalent ScNp4Sc8 cuboctahedra, edges with eight equivalent NpSc12 cuboctahedra, edges with sixteen equivalent ScNp4Sc8 cuboctahedra, faces with four equivalent NpSc12 cuboctahedra, and faces with fourteen ScNp4Sc8 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.28 Å) Np–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Np and eight Sc atoms to form ScNp4Sc8 cuboctahedra that share corners with twelve equivalent ScNp4Sc8 cuboctahedra, edges with eight equivalent NpSc12 cuboctahedra, edges with sixteen ScNp4Sc8 cuboctahedra, faces with four equivalent NpSc12 cuboctahedra, and faces with fourteen ScNp4Sc8 cuboctahedra. There are four shorter (3.19 Å) and four longer (3.28 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Np and eight equivalent Sc atoms to form ScNp4Sc8 cuboctahedra that share corners with four equivalent ScNp4Sc8 cuboctahedra, corners with eight equivalent NpSc12 cuboctahedra, edges with twenty-four ScNp4Sc8 cuboctahedra, faces with six equivalent NpSc12 cuboctahedra, and faces with twelve ScNp4Sc8 cuboctahedra.

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Materials Data on Yb4Sc4Sb4O by Materials Project

Yb4Sc4Sb4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are four shorter (3.22 Å) and one longer (3.24 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.21 Å) and one longer (3.28 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.67 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to four equivalent Sb and two equivalent O atoms. All Sc–Sb bond lengths are 3.08 Å. Both Sc–O bond lengths are 2.24 Å. In the second Sc site, Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. O is bonded to two equivalent Yb and four equivalent Sc atoms to form corner-sharing OYb2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Sc2InPd2 by Materials Project

Sc2Pd2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Sc and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Sc and four equivalent Pd atoms.

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Materials Data on Sc4Co4Ge7 by Materials Project

Sc4Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ScGe7 pentagonal bipyramids, an edgeedge with one ScGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–2.91 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ScGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sc and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Sc, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths.

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Materials Data on Y5Sc5Si6 by Materials Project

Y5Sc5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.27 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.91–3.00 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Y and six Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Sc atoms.

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Materials Data on Sc6Te2Ir by Materials Project

Sc6IrTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Sc–Ir bond lengths are 2.69 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ir and four equivalent Te atoms. The Sc–Ir bond length is 3.01 Å. All Sc–Te bond lengths are 3.09 Å. Ir is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

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