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DOE OSTI2020

Materials Data on ScPRu by Materials Project

ScRuP 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 P atoms. There are two shorter (2.91 Å) and four longer (2.97 Å) Sc–Ru bond lengths. There are four shorter (2.69 Å) and one longer (2.70 Å) Sc–P bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Sc, two equivalent Ru, and four P atoms. Both Ru–Ru bond lengths are 2.78 Å. There are two shorter (2.43 Å) and two longer (2.53 Å) Ru–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 Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnPd by Materials Project

ScPdSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are a spread of Sc–Pd bond distances ranging from 2.88–3.03 Å. There are a spread of Sc–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnPt by Materials Project

ScPtSn crystallizes in the hexagonal P-62c 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 a spread of Sc–Pt bond distances ranging from 2.87–3.05 Å. There are a spread of Sc–Sn bond distances ranging from 3.10–3.27 Å. 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 2.75 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 2.75 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 Sc3In by Materials Project

Sc3In 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 In atoms to form distorted ScSc8In4 cuboctahedra that share corners with four equivalent InSc12 cuboctahedra, corners with fourteen equivalent ScSc8In4 cuboctahedra, edges with six equivalent InSc12 cuboctahedra, edges with twelve equivalent ScSc8In4 cuboctahedra, faces with four equivalent InSc12 cuboctahedra, and faces with sixteen equivalent ScSc8In4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.24 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Sc–In bond lengths. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with six equivalent InSc12 cuboctahedra, corners with twelve equivalent ScSc8In4 cuboctahedra, edges with eighteen equivalent ScSc8In4 cuboctahedra, faces with eight equivalent InSc12 cuboctahedra, and faces with twelve equivalent ScSc8In4 cuboctahedra.

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DOE OSTI2020

Materials Data on Sc2VB2Ir5 by Materials Project

Sc2VIr5B2 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 2.81–2.97 Å. There are one shorter (2.67 Å) and two longer (2.84 Å) Sc–B bond lengths. V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.65 Å. There are two inequivalent Ir sites. In the first 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 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent V, and two equivalent B atoms. Both Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2SiB2Ir5 by Materials Project

Sc2Ir5B2Si 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 2.78–2.95 Å. There are one shorter (2.63 Å) and two longer (2.80 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first 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. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent B, and two equivalent Si atoms. Both Ir–B bond lengths are 2.24 Å. Both Ir–Si bond lengths are 2.59 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi2Rh by Materials Project

ScRhSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to five equivalent Rh and seven Si atoms. There are a spread of Sc–Rh bond distances ranging from 2.87–3.12 Å. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. Rh is bonded in a 12-coordinate geometry to five equivalent Sc and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Rh, and three equivalent Si atoms. There are one shorter (2.49 Å) and two longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, three equivalent Rh, and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2Ir5 by Materials Project

Sc2FeIr5B2 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 2.80–2.95 Å. There are one shorter (2.64 Å) and two longer (2.87 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.62 Å. There are two inequivalent Ir sites. In the first 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. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Ir–B bond lengths are 2.21 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScInPt by Materials Project

ScPtIn 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 In atoms. There are four shorter (2.93 Å) and one longer (3.04 Å) Sc–Pt bond lengths. There are two shorter (3.06 Å) and four longer (3.22 Å) Sc–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent In atoms. All Pt–In bond lengths are 2.80 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent In atoms. All Pt–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCd7 by Materials Project

ScCd7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded to fourteen Cd atoms to form a mixture of distorted corner and face-sharing ScCd14 cuboctahedra. There are a spread of Sc–Cd bond distances ranging from 3.17–3.78 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.28 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.36 Å. In the third Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Sc and nine Cd atoms. There are two shorter (2.97 Å) and one longer (3.16 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Sc and ten Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFe2 by Materials Project

ScFe2 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 Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. Fe is bonded to six equivalent Sc and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CrB2Rh5 by Materials Project

Sc2CrRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.67 Å) and two longer (2.85 Å) Sc–B bond lengths. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Cr, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.24 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2MnB2Rh5 by Materials Project

Sc2MnRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.80–2.95 Å. There are one shorter (2.65 Å) and two longer (2.87 Å) Sc–B bond lengths. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Mn, and two equivalent B atoms. Both Rh–B bond lengths are 2.19 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2Rh5 by Materials Project

Sc2FeRh5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.94 Å. There are one shorter (2.64 Å) and two longer (2.83 Å) Sc–B bond lengths. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.62 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.25 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2GaB2Rh5 by Materials Project

Sc2Rh5GaB2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to ten Rh and three equivalent B atoms. There are a spread of Sc–Rh bond distances ranging from 2.78–2.95 Å. There are one shorter (2.65 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Ga, and two equivalent B atoms. Both Rh–Ga bond lengths are 2.63 Å. Both Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Rh–B bond lengths are 2.26 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3In by Materials Project

Sc3In 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 In atoms to form distorted ScSc8In4 cuboctahedra that share corners with twelve equivalent ScSc8In4 cuboctahedra, edges with eight equivalent InSc12 cuboctahedra, edges with sixteen equivalent ScSc8In4 cuboctahedra, faces with four equivalent InSc12 cuboctahedra, and faces with fourteen equivalent ScSc8In4 cuboctahedra. All Sc–Sc bond lengths are 3.21 Å. All Sc–In bond lengths are 3.21 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, edges with twenty-four equivalent ScSc8In4 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with twelve equivalent ScSc8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ni16Ge7 by Materials Project

Sc6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. All Sc–Ni bond lengths are 2.82 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Sc, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.78 Å) Ni–Ni bond lengths. There are one shorter (2.41 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Ge atoms. All Ni–Ni bond lengths are 2.66 Å. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing GeSc4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Re2Si3 by Materials Project

Sc3Re2Si3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.53–2.77 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, a cornercorner with one ScSi5 trigonal bipyramid, an edgeedge with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi5 trigonal bipyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, corners with two equivalent ScSi5 trigonal bipyramids, an edgeedge with one ScSi6 pentagonal pyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fifth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.08 Å. In the sixth Sc2+ site, Sc2+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with three ScSi6 pentagonal pyramids, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one ScSi5 trigonal bipyramid. There are a spread of Sc–Si bond distances ranging from 2.77–3.07 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.50 Å. In the second Re3+ site, Re3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.40–2.52 Å. In the third Re3+ site, Re3+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Re–Si bond lengths. In the fourth Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc2+, three Re3+, and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Re3+, and one Si4- atom. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Sc2+ and four Re3+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc2+, four Re3+, and one Si4- atom. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms.

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