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DOE OSTI2020

Materials Data on Ba3Sc4 by Materials Project

Ba3Sc4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight Sc atoms. There are six shorter (3.68 Å) and two longer (3.82 Å) Ba–Sc bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to ten Sc atoms. There are a spread of Ba–Sc bond distances ranging from 3.55–4.07 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to seven Ba and one Sc atom. The Sc–Sc bond length is 3.13 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to seven Ba and four Sc atoms. All Sc–Sc bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2P7Ru12 by Materials Project

Sc2Ru12P7 crystallizes in the hexagonal P-6 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 nine Ru and six equivalent P atoms. There are six shorter (3.07 Å) and three longer (3.22 Å) Sc–Ru bond lengths. All Sc–P bond lengths are 2.90 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Ru and six equivalent P atoms. There are a spread of Sc–Ru bond distances ranging from 3.09–3.41 Å. All Sc–P bond lengths are 3.00 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.92 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.45 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to seven Ru and five P atoms. There are a spread of Ru–Ru bond distances ranging from 2.80–2.90 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.85 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to one Sc, seven Ru, and four P atoms. The Ru–Ru bond length is 2.67 Å. There are a spread of Ru–P bond distances ranging from 2.24–2.44 Å. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sc, five Ru, and four P atoms. There are a spread of Ru–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms. In the second P site, P is bonded in a 3-coordinate geometry to nine Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Ga2 by Materials Project

Sc3Ga2 crystallizes in the tetragonal I4/mcm 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 Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.77–3.06 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.46 Å. In the third 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 2.80–3.25 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Cl8 by Materials Project

Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sc6CCl13 by Materials Project

Cs4Sc6CCl13 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.40–3.96 Å. There are two inequivalent Sc+2.17+ sites. In the first Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Sc–C bond length is 2.25 Å. There are a spread of Sc–Cl bond distances ranging from 2.58–2.94 Å. In the second Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Sc–C bond length is 2.25 Å. There are four shorter (2.61 Å) and one longer (3.01 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.17+ atoms to form CSc6 octahedra that share corners with two equivalent ClCs4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Sc+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sc+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Sc+2.17+ atoms to form ClCs4Sc2 octahedra that share corners with two equivalent CSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc14Cu14O37 by Materials Project

Sc14Cu14O37 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the third 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 2.14–2.37 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share edges with two equivalent ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.19 Å. In the fifth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. In the sixth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share edges with two equivalent ScO6 octahedra and edges with four ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.15–2.29 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share edges with four ScO6 octahedra and edges with two equivalent ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.05–2.21 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.20 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 2.09–2.34 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 2.09–2.53 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 2.10–2.49 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 2.10–2.50 Å. In the thirteenth 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 2.11–2.53 Å. In the fourteenth 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 2.09–2.43 Å. There are fourteen inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.88 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.06 Å. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the fifth Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the sixth Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.93 Å. In the seventh Cu+2.29+ site, Cu+2.29+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the eighth Cu+2.29+ site, Cu+2.29+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Cu–O bond length. In the ninth Cu+2.29+ site, Cu+2.29+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.96 Å. In the tenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.09 Å. In the eleventh Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. In the twelfth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.18 Å. In the thirteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.84–2.30 Å. There are thirty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the thirteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with three OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twentieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and an edgeedge with one OScCu3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Cu+2.29+ atoms to form distorted OScCu3 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, edges with three OSc3Cu tetrahedra, and edges with two equivalent OScCu3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of distorted edge and corner-sharing OSc3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form a mixture of edge and corner-sharing OSc3Cu tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sc3+ and three Cu+2.29+ atoms. In the thirty-second O2- site, O2- is bonded to three Sc3+ and one Cu+2.29+ atom to form distorted OSc3Cu tetrahedra that share corners with ten OSc3Cu tetrahedra, corners with three equivalent OScCu3 trigonal pyramids, and edges with three OSc3Cu tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the monoclinic Cm 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 six equivalent ScMg10Sc2 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–Sc bond lengths are 3.18 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 six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sc bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.23 Å. The Mg–Sc bond length is 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 six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.24 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with two equivalent ScMg10Sc2 cuboctahedra, edges with sixteen MgMg10Sc2 cuboctahedra, faces with five equivalent ScMg10Sc2 cuboctahedra, and faces with fifteen MgMg10Sc2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.23 Å) Mg–Sc bond lengths. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra. Both Sc–Sc bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2MnGe by Materials Project

Sc2MnGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Sc and four equivalent Ge atoms to form distorted edge-sharing ScSc4Ge4 tetrahedra. All Sc–Sc bond lengths are 2.80 Å. All Sc–Ge bond lengths are 2.80 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Sc, four equivalent Mn, and six equivalent Ge atoms. All Sc–Mn bond lengths are 2.80 Å. All Sc–Ge bond lengths are 3.23 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.80 Å. Ge is bonded in a distorted body-centered cubic geometry to ten Sc and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2MnC by Materials Project

Sc2MnC crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Sc and four equivalent C atoms to form distorted edge-sharing ScSc4C4 tetrahedra. All Sc–Sc bond lengths are 2.56 Å. All Sc–C bond lengths are 2.56 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Sc, four equivalent Mn, and six equivalent C atoms. All Sc–Mn bond lengths are 2.56 Å. All Sc–C bond lengths are 2.96 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent C atoms. All Mn–C bond lengths are 2.56 Å. C is bonded in a distorted body-centered cubic geometry to ten Sc and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Te4 by Materials Project

Sc3Te4 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sc3Te4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) Sc–Te bond lengths. In the second Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.08 Å) Sc–Te bond lengths. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are three shorter (2.96 Å) and three longer (2.97 Å) Sc–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms. In the second Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing TeSc6 octahedra. In the third Te2- site, Te2- is bonded to six Sc+2.67+ atoms to form a mixture of distorted edge and corner-sharing TeSc6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sc+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSc2 by Materials Project

Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Sc and five equivalent Zr atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with five equivalent ZrZr3Sc9 cuboctahedra, edges with thirteen ScZr5Sc7 cuboctahedra, faces with eight equivalent ZrZr3Sc9 cuboctahedra, and faces with twelve ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.21–3.35 Å. There are a spread of Sc–Zr bond distances ranging from 3.16–3.28 Å. In the second Sc site, Sc is bonded to eight Sc and four equivalent Zr atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with nine ScZr5Sc7 cuboctahedra, edges with nine equivalent ZrZr3Sc9 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.09–3.32 Å. There are two shorter (3.19 Å) and two longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to nine Sc and three equivalent Zr atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with four equivalent ZrZr3Sc9 cuboctahedra, edges with fourteen ScZr5Sc7 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.28 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSc3(MnSi)4 by Materials Project

LuSc3(MnSi)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Lu–Si bond distances ranging from 2.84–2.87 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.84 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are two shorter (2.75 Å) and three longer (2.80 Å) Sc–Si bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.41–2.50 Å. In the second Mn site, Mn is bonded to four Si atoms to form distorted corner-sharing MnSi4 tetrahedra. There are a spread of Mn–Si bond distances ranging from 2.42–2.56 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.62 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mn–Si bond distances ranging from 2.43–2.62 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Lu, four Sc, and four Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Mn atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Lu, three Sc, and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sc5Si6 by Materials Project

Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc5Al4 by Materials Project

MgSc5Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.05 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) Sc–Al bond lengths. In the third Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sc2S7 by Materials Project

Ho3Sc2S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent HoS6 octahedra, corners with four ScS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ho–S bond distances ranging from 2.72–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS6 octahedra, corners with six ScS6 octahedra, edges with four ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.74–2.91 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three ScS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent ScS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.65–2.75 Å. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.70 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one ScS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.55 Å) and four longer (2.63 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and one Sc+2.50+ atom to form distorted SHo3Sc tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo4Sc trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ho3+ and two Sc+2.50+ atoms to form distorted SHo2Sc2 tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo3Sc2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo2Sc2 tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Sc+2.50+ atom to form distorted SHo4Sc trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo3Sc tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo3Sc tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo4Sc trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo2Sc2 tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo3Sc2 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Production and purification of 43Sc and 47Sc from enriched [46Ti]TiO2 and [50Ti]TiO2 targets

Abstract The radioscandium isotopes, 43 Sc and 47 Sc, compose a promising elementally matched theranostic pair that can be used for the development of imaging and therapeutic radiopharmaceuticals with identical structures. This study aimed to investigate the production of high radionuclidic purity 43 Sc from enriched [ 46 Ti]TiO 2 targets and 47 Sc from enriched [ 50 Ti]TiO 2 targets and establish a target recycling technique. Enriched [ 46 Ti]TiO 2 targets were irradiated with 18 MeV protons, and enriched [ 50 Ti]TiO 2 targets were bombarded with 24 MeV protons. 43 Sc and 47 Sc were purified using ion chromatography attaining recovery yields of 91.7 ± 7.4% and 89.9 ± 3.9%, respectively. The average radionuclidic purity for 43 Sc was 98.8 ± 0.3% and for 47 Sc 91.5 ± 0.6%, while the average recovery of enriched titanium target material was 96 ± 4.0%. The highest apparent molar activity for [ 43 Sc]Sc-DOTA was 23.2 GBq/µmol and 3.39 GBq/µmol for [ 47 Sc]Sc-DOTA. This work demonstrates the feasibility of using enriched recycled [ 46 Ti]TiO 2 and [ 50 Ti]TiO 2 targets to produce high purity 43 Sc and 47 Sc as an elementally matched theranostic isotope pair.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

ESnet Requirements Review Program Through the IRI Lens: A Meta-Analysis of Workflow Patterns Across DOE Office of Science Programs (Final Report)

The Department of Energy (DOE) ensures America’s security and prosperity by addressing its energy, environmental, and nuclear challenges through transformative science and technology solutions. The DOE’s Office of Science (SC) delivers groundbreaking scientific discoveries and major scientific tools that transform our understanding of nature and advance the energy, economic, and national security of the United States. The SC’s programs advance DOE mission science across a wide range of disciplines and have developed the research infrastructure needed to remain at the forefront of scientific discovery. The DOE SC’s world-class research infrastructure — exemplified by the 28 SC scientific user facilities — provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. A hallmark of many facilities is the large population of students, postdoctoral researchers, and early-career scientists who contribute as full-fledged users. These facility staff and users collaborate over years to devise new approaches to utilizing the user facility’s core capabilities. The history of the SC user facilities has many examples of wildly inventive researchers challenging operational orthodoxy to pioneer new vistas of discovery; for example, the use of the synchrotron X-ray light sources for study of proteins and other large biological molecules. This continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high performance data, networking, and computing solutions. The DOE SC’s three HPC user facilities and the Energy Sciences Network (ESnet) high-performance research network serve all of the SC’s programs as well as the global research community. Argonne Leadership Computing Facility (ALCF), the National Energy Research Scientific Computing Center (NERSC), and Oak Ridge Leadership Computing Facility (OLCF) conceive, build, and provide access to a range of supercomputing, advanced computing, and large-scale data-infrastructure platforms, while ESnet interconnects DOE SC research infrastructure and enables seamless exchange of scientific data. All four facilities operate testbeds to expand the frontiers of computing and networking research. Together, the ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements reviews (RRs) methodology. In recent years, the research communities around the SC user facilities have begun experimenting with and demanding solutions integrated with HPC and data infrastructure. This rise of integrated-science approaches is documented in many community and high-level government reports. At the dawn of the era of exascale science and the acceleration of artificial intelligence (AI) innovation, there is a broad need for integrated computational, data, and networking solutions. In response to these drivers, DOE has developed a vision for an Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Sc5Re24 by Materials Project

Sc5Re24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to one Sc and fifteen Re atoms. The Sc–Sc bond length is 3.10 Å. There are a spread of Sc–Re bond distances ranging from 2.79–3.26 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Re atoms. All Sc–Re bond lengths are 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four Sc and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReSc4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.55–2.89 Å. In the second Re site, Re is bonded in a 1-coordinate geometry to two equivalent Sc and eleven Re atoms. There are two shorter (2.83 Å) and four longer (2.94 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗