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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Ga3Cu by Materials Project

Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Cu and ten Ga atoms to form a mixture of edge and face-sharing ScGa10Cu2 cuboctahedra. Both Sc–Cu bond lengths are 2.94 Å. There are a spread of Sc–Ga bond distances ranging from 2.96–3.03 Å. In the second Sc site, Sc is bonded to four equivalent Cu and eight Ga atoms to form a mixture of edge and face-sharing ScGa8Cu4 cuboctahedra. All Sc–Cu bond lengths are 2.96 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.99 Å. Cu is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Cu, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Ge4 by Materials Project

Sc5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.71–2.87 Å. In the second 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 2.81–3.39 Å. In the third Sc site, Sc is bonded to six Ge atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sc–Ge bond distances ranging from 2.78–2.90 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Si5Rh2)2 by Materials Project

Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Rh–Si bond distances ranging from 2.35–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Rh3+, and one Si+2.40- atom. The Si–Si bond length is 2.31 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+ and two equivalent Rh3+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2005

The QBO as Potential Amplifier and Conduit to Lower Altitudes of Solar Cycle Influence?

The solar cycle (SC) effect in the lower atmosphere has been linked observationally to the Quasi-biennial Oscillation (QBO), which is generated primarily by small-scale gravity waves (GW). Following up on a 2D study with our Numerical Spectral Model (NSM), we discuss here a 3D study in which we simulated the QBO under the influence of the SC. For a SC period of 10 years, the relative amplitude of radiative forcing is taken to vary exponentially with height, i.e., 0.2% at the surface, 2% at 50 km, 20% at 100 km and above. Applying spectral analysis to filter out and identify the SC signature, this model produces a relatively large modulation in the QBO of the lower stratospheric circulation, which is in qualitative agreement with the results obtained by Salby and Callaghan (2000) who analyzed zonal wind observations covering more than 40 years. The modeled SC modulation of the QBO extends to high latitudes where it produces temperature variations of about 1 K in the troposphere below 10 km. We report that the SC also generates in the model a hemispherically symmetric Equatorial Annual Oscillation (EAO, with 12-month period) that is largely confined to low latitudes. Under the influence of the GWs, the SC modulated EA0 propagates down into the lower stratosphere like the QBO. As is the case for the QBO, the energy of this EA0 is partially redistributed by the meridional circulation and planetary waves, presumably, to generate measurable SC signatures in the tropospheric temperature of the polar regions, which may be related to the so called Arctic Oscillation (Thompson and Wallace, 1998). The larger SC influence at higher altitudes is apparently transferred to the lower and denser regions of the atmosphere by tapping the momentum from the upward propagating GWs that drive the oscillations. The SC modulation of the QBO period could prove to be very effective in this process, as our earlier 2D study indicated. Further studies are needed, (1) to make sure that the SC effects are real and the numerical results are robust, and (2) to explore more fully the mechanism(s) that may conspire to amplify the SC effect. Quasi-decadal oscillations, generated internally by the QBO interacting with the seasonal cycles, may interfere with, or aid, the SC influence.

Mayr, Hans G.↗
DOE OSTI2020

Materials Data on Sc2Al by Materials Project

AlSc2 crystallizes in the hexagonal P6_3/mmc 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 eight Sc and six equivalent Al atoms. There are two shorter (3.09 Å) and six longer (3.22 Å) Sc–Sc bond lengths. All Sc–Al bond lengths are 3.22 Å. In the second Sc site, Sc is bonded to six equivalent Sc and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ScSc6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (3.09 Å) Sc–Al bond lengths. Al is bonded in a 11-coordinate geometry to eleven Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ir4 by Materials Project

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Os4 by Materials Project

Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Co2Ge3 by Materials Project

Sc3Co2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.87–3.05 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–3.09 Å. In the second Sc site, Sc is bonded in a 9-coordinate geometry to four equivalent Co and five Ge atoms. All Sc–Co bond lengths are 2.92 Å. There are a spread of Sc–Ge bond distances ranging from 2.80–2.97 Å. Co is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.32–2.47 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2In by Materials Project

Sc2In crystallizes in the hexagonal P6_3/mmc 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 eight Sc and six equivalent In atoms. There are two shorter (3.15 Å) and six longer (3.32 Å) Sc–Sc bond lengths. All Sc–In bond lengths are 3.32 Å. In the second Sc site, Sc is bonded to six equivalent Sc and five equivalent In atoms to form a mixture of distorted face and corner-sharing ScSc6In5 trigonal bipyramids. There are three shorter (2.92 Å) and two longer (3.15 Å) Sc–In bond lengths. In is bonded in a 11-coordinate geometry to eleven Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.69 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.61 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.64 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are nine inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the second Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.10 Å. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.44 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.56 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.54 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. In the eighth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.44 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHfSc3 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, edges with two OHf2Sc2 tetrahedra, and an edgeedge with one OHf2Sc2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with five OHfSc3 tetrahedra, a cornercorner with one OHf2Sc2 trigonal pyramid, and edges with three OHf2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with four OHf2Sc2 tetrahedra, corners with two equivalent OHf2Sc2 trigonal pyramids, and edges with four OHfSc3 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6C2I11 by Materials Project

Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.19 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.22 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form a mixture of distorted corner and edge-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Sc–C bond length is 2.08 Å. There are a spread of Sc–I bond distances ranging from 2.87–3.18 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Pb by Materials Project

Sc3Pb is Uranium Silicide-like structured and 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 to eight Sc and four equivalent Pb atoms to form distorted ScSc8Pb4 cuboctahedra that share corners with twelve equivalent ScSc8Pb4 cuboctahedra, edges with eight equivalent ScSc8Pb4 cuboctahedra, edges with eight equivalent PbSc12 cuboctahedra, faces with four equivalent PbSc12 cuboctahedra, and faces with ten equivalent ScSc8Pb4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.31 Å) Sc–Sc bond lengths. All Sc–Pb bond lengths are 3.31 Å. In the second Sc site, Sc is bonded in a square co-planar geometry to eight equivalent Sc and four equivalent Pb atoms. All Sc–Pb bond lengths are 3.11 Å. Pb is bonded to twelve Sc atoms to form PbSc12 cuboctahedra that share corners with four equivalent PbSc12 cuboctahedra, edges with eight equivalent PbSc12 cuboctahedra, edges with sixteen equivalent ScSc8Pb4 cuboctahedra, faces with four equivalent PbSc12 cuboctahedra, and faces with eight equivalent ScSc8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Sb by Materials Project

Sc3Sb is Uranium Silicide-like structured and 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 to eight Sc and four equivalent Sb atoms to form distorted ScSc8Sb4 cuboctahedra that share corners with twelve equivalent ScSc8Sb4 cuboctahedra, edges with eight equivalent ScSc8Sb4 cuboctahedra, edges with eight equivalent SbSc12 cuboctahedra, faces with four equivalent SbSc12 cuboctahedra, and faces with ten equivalent ScSc8Sb4 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.27 Å) Sc–Sc bond lengths. All Sc–Sb bond lengths are 3.27 Å. In the second Sc site, Sc is bonded in a square co-planar geometry to eight equivalent Sc and four equivalent Sb atoms. All Sc–Sb bond lengths are 3.07 Å. Sb is bonded to twelve Sc atoms to form SbSc12 cuboctahedra that share corners with four equivalent SbSc12 cuboctahedra, edges with eight equivalent SbSc12 cuboctahedra, edges with sixteen equivalent ScSc8Sb4 cuboctahedra, faces with four equivalent SbSc12 cuboctahedra, and faces with eight equivalent ScSc8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3P by Materials Project

Sc3P is Uranium Silicide-like structured and 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 to eight Sc and four equivalent P atoms to form distorted ScSc8P4 cuboctahedra that share corners with twelve equivalent ScSc8P4 cuboctahedra, edges with eight equivalent ScSc8P4 cuboctahedra, edges with eight equivalent PSc12 cuboctahedra, faces with four equivalent PSc12 cuboctahedra, and faces with ten equivalent ScSc8P4 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.12 Å) Sc–Sc bond lengths. All Sc–P bond lengths are 3.12 Å. In the second Sc site, Sc is bonded in a square co-planar geometry to eight equivalent Sc and four equivalent P atoms. All Sc–P bond lengths are 2.88 Å. P is bonded to twelve Sc atoms to form PSc12 cuboctahedra that share corners with four equivalent PSc12 cuboctahedra, edges with eight equivalent PSc12 cuboctahedra, edges with sixteen equivalent ScSc8P4 cuboctahedra, faces with four equivalent PSc12 cuboctahedra, and faces with eight equivalent ScSc8P4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Si3 by Materials Project

Sc5Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded in a trigonal planar geometry to three Si4- atoms. All Sc–Si bond lengths are 2.64 Å. In the second Sc+2.40+ site, Sc+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.14 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.13 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Sc+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to seven Sc+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ni7 by Materials Project

Sc2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.71–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sc–Ni bond distances ranging from 2.76–3.21 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.75 Å. In the second Ni site, Ni is bonded to six equivalent Sc and six equivalent Ni atoms to form NiSc6Ni6 cuboctahedra that share corners with twelve equivalent NiSc5Ni7 cuboctahedra, edges with six equivalent NiSc6Ni6 cuboctahedra, and faces with eighteen equivalent NiSc5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four equivalent Sc and eight Ni atoms to form NiSc4Ni8 cuboctahedra that share corners with sixteen NiSc5Ni7 cuboctahedra, edges with ten NiSc5Ni7 cuboctahedra, and faces with ten NiSc4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.41 Å. In the fourth Ni site, Ni is bonded to five Sc and seven Ni atoms to form distorted NiSc5Ni7 cuboctahedra that share corners with seventeen NiSc6Ni6 cuboctahedra, edges with eight NiSc5Ni7 cuboctahedra, and faces with fourteen NiSc6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTaN by Materials Project

ScTaN is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent N atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.23 Å. In the second Sc site, Sc is bonded to six equivalent Sc and six equivalent Ta atoms to form ScSc6Ta6 cuboctahedra that share corners with six equivalent ScSc6Ta6 cuboctahedra, corners with six equivalent NSc3Ta3 octahedra, edges with six equivalent ScSc6Ta6 cuboctahedra, edges with six equivalent NSc3Ta3 octahedra, and faces with six equivalent ScSc6Ta6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Sc–Sc bond lengths are 3.09 Å. All Sc–Ta bond lengths are 3.10 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent N atoms. All Ta–N bond lengths are 2.20 Å. N is bonded to three equivalent Sc and three equivalent Ta atoms to form NSc3Ta3 octahedra that share corners with three equivalent ScSc6Ta6 cuboctahedra, corners with three equivalent NSc3Ta3 octahedra, edges with three equivalent ScSc6Ta6 cuboctahedra, and edges with nine equivalent NSc3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ru4 by Materials Project

Sc11Ru4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ru clusters and one Sc16Ru7 framework. In each Sc6Ru cluster, Sc is bonded in a single-bond geometry to one Ru atom. The Sc–Ru bond length is 2.65 Å. Ru is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ru7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing ScRu4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.97 Å) Sc–Ru bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ru atoms. All Sc–Ru bond lengths are 2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ru site, Ru is bonded in a 12-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗