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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Ga8Ni by Materials Project

Sc2NiGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.96 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.83 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.66 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.83 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the seventh Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmSc3 by Materials Project

PmSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Sc atoms to form PmSc12 cuboctahedra that share corners with four equivalent PmSc12 cuboctahedra, corners with eight equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen equivalent ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.38 Å) Pm–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Pm and eight Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with twelve equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.38 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Pm and eight equivalent Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with four equivalent ScPm4Sc8 cuboctahedra, corners with eight equivalent PmSc12 cuboctahedra, edges with twenty-four ScPm4Sc8 cuboctahedra, faces with six equivalent PmSc12 cuboctahedra, and faces with twelve ScPm4Sc8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cyclotron production of 43Sc and 44gSc from enriched 42CaO, 43CaO, and 44CaO targets

Introduction: 43 Sc and 44g Sc are both positron-emitting radioisotopes of scandium with suitable half-lives and favorable positron energies for clinical positron emission tomography (PET) imaging. Irradiation of isotopically enriched calcium targets has higher cross sections compared to titanium targets and higher radionuclidic purity and cross sections than natural calcium targets for reaction routes possible on small cyclotrons capable of accelerating protons and deuterons. Methods: In this work, we investigate the following production routes via proton and deuteron bombardment on CaCO 3 and CaO target materials: 42 Ca(d,n) 43 Sc, 43 Ca(p,n) 43 Sc, 43 Ca(d,n) 44g Sc, 44 Ca(p,n) 44g Sc, and 44 Ca(p,2n) 43 Sc. Radiochemical isolation of the produced radioscandium was performed with extraction chromatography using branched DGA resin and apparent molar activity was measured with the chelator DOTA. The imaging performance of 43 Sc and 44g Sc was compared with 18 F, 68 Ga, and 64 Cu on two clinical PET/CT scanners. Discussion: The results of this work demonstrate that proton and deuteron bombardment of isotopically enriched CaO targets produce high yield and high radionuclidic purity 43 Sc and 44g Sc. Laboratory capabilities, circumstances, and budgets are likely to dictate which reaction route and radioisotope of scandium is chosen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Estimating the Mean Annual Surface Air Temperature at Armagh Observatory, Northern Ireland, and the Global Land-Ocean Temperature Index for Sunspot Cycle 24, the Current Ongoing Sunspot Cycle

As noted by Gray et al., Sir William Herschel was the first to suggest a possible close connection between the Sun and the Earth’s climate. The Sun, being the source of energy that impacts and drives the Earth’s climate system, displays a variety of changes over both short and long term time scales, the most obvious examples being the somewhat regular waxing and waning of sunspots with time (i.e., the sunspot cycle (SC)), first described by Samuel Heinrich Schwabe, a German apothecary and amateur astronomer who observed the Sun from Dessau, Germany, and the now well established variation of the Sun’s irradiance over the SC. Other factors related to the SC have been linked to changes in climate as well. Some of these other factors include the role of cosmic rays and the solar wind (i.e., the geomagnetic cycle) on climate, as well as the apparent close association between trends in global and northern hemispheric temperature and the length of the SC, although some investigators have described the inferred association between climate and, in particular, SC length as now being weak. More recently, Solheim et al. have reported on the relation between SC length and the average temperature in the same and immediately following SC for a number of meteorological stations in Norway and in the North Atlantic region. They noted that while they found no significant trend (correlation) between SC length and the average temperature when measured for the same cycle, in contrast, they found a significant negative trend when SC length was compared with the following cycle’s average temperature. From this observation, they suggested that average northern hemispheric temperature during the present ongoing SC (SC24) will be lower by about 0.9 °C than was seen in SC23 (spanning 1996–2007, based on yearly averages of sunspot number (SSN), and onset for SC24 occurring in 2008). The purpose of this Technical Publication (TP) is to examine the annual variations of the Armagh surface air temperature (ASAT) and the Global Land-Ocean Temperature Index (GLOTI) in relation to SSN and the SC in order to determine their likely values during SC24. Hence, it may provide insight as to whether solar forcing of global temperature is now lessening as a contributor to global warming, thereby indicating a possible cooling in the near term immediate future that potentially could ameliorate the effect of increased anthropogenic warming.

Wilson, Robert M.↗
DOE OSTI2020

Materials Data on Sc5Re2C7 by Materials Project

Sc5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded to five C+2.86- atoms to form ScC5 square pyramids that share corners with five equivalent ScC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with four equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Sc–C bond distances ranging from 2.26–2.40 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six C+2.86- atoms to form ScC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with eight equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.29 Å) and two longer (2.55 Å) Sc–C bond lengths. Re3+ is bonded to four C+2.86- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one ScC6 octahedra, and edges with four equivalent ScC5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.01 Å) and two longer (2.08 Å) Re–C bond lengths. There are four inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a linear geometry to two equivalent C+2.86- atoms. Both C–C bond lengths are 1.36 Å. In the second C+2.86- site, C+2.86- is bonded to four equivalent Sc+2.80+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CSc4Re2 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the third C+2.86- site, C+2.86- is bonded to five Sc+2.80+ and one C+2.86- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.86- site, C+2.86- is bonded to four Sc+2.80+ and two equivalent Re3+ atoms to form CSc4Re2 octahedra that share corners with two equivalent CSc4Re2 octahedra and edges with eleven CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2H5 by Materials Project

Sc2H5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 4-coordinate geometry to ten H1- atoms. There are a spread of Sc–H bond distances ranging from 1.90–2.24 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sc–H bond distances ranging from 1.92–2.09 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three Sc+2.50+ atoms. In the second H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra. In the third H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc10Mn17S32 by Materials Project

Sc10Mn17S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.47–2.76 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.49–2.62 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.52–2.73 Å. In the fifth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, edges with eight MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.53–2.73 Å. In the sixth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the seventh Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with three MnS4 tetrahedra, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sc–S bond distances ranging from 2.50–2.74 Å. In the ninth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three MnS4 tetrahedra, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Sc–S bond distances ranging from 2.53–2.66 Å. In the tenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three MnS4 tetrahedra, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.52–2.72 Å. There are seventeen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.40–2.95 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.35–2.71 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–S bond distances ranging from 2.45–2.95 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 trigonal pyramids, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with six MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.46–3.02 Å. In the seventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the eighth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the ninth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 trigonal pyramids that share corners with five ScS6 octahedra, corners with seven MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Mn–S bond distances ranging from 2.31–2.46 Å. In the tenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the eleventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the twelfth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with three ScS6 octahedra, corners with nine MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.49–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–S bond distances ranging from 2.43–3.00 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with four ScS6 octahedra, corners with eight MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three MnS6 octahedra and corners with nine ScS6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–S bond distances ranging from 2.32–2.42 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Sc3+ and one Mn2+ atom. In the second S2- site, S2- is bonded to three Sc3+ and two Mn2+ atoms to form SSc3Mn2 square pyramids that share corners with two equivalent SSc2Mn4 octahedra, corners with four SSc2Mn3 trigonal bipyramids, edges with two equivalent SSc3Mn3 octahedra, an edgeedge with one SSc2Mn3 square pyramid, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sc3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share a cornercorner with one SSc3Mn2 square pyramid, edges with three SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc3Mn3 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–16°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Sc3+ and four Mn2+ atoms. In the eighth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc2Mn4 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the tenth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share corners with three equivalent SSc3Mn2 square pyramids, a cornercorner with one SSc2Mn2 tetrahedra, an edgeedge with one SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to three Sc3+ and three Mn2+ atoms to form distorted SSc3Mn3 octahedra that share corners with three equivalent SSc2Mn3 square pyram

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc3Ru2 by Materials Project

MgSc3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form a mixture of corner and face-sharing MgMg4Sc8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Sc bond lengths are 3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.84 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sc3Si4 by Materials Project

Ho2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.92–3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Sc3Si4 by Materials Project

Tm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tm–Si bond distances ranging from 2.90–3.30 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.77–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm, six Sc, and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Sc3Si4 by Materials Project

Gd2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.74–2.94 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.69–2.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sc3Si4 by Materials Project

Er2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.78–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(VGe2)2 by Materials Project

Sc3(VGe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.61–3.00 Å. In the second 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 2.63–2.82 Å. V is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of V–Ge bond distances ranging from 2.69–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent V, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent V, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent V, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Sc3Ge4 by Materials Project

Gd2Sc3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded to seven Ge atoms to form distorted GdGe7 pentagonal bipyramids that share corners with four equivalent ScGe6 octahedra, corners with six equivalent GdGe7 pentagonal bipyramids, edges with two equivalent GdGe7 pentagonal bipyramids, faces with two equivalent ScGe6 octahedra, and faces with three equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Gd–Ge bond distances ranging from 2.96–3.21 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Ge atoms to form ScGe6 octahedra that share corners with four equivalent ScGe6 octahedra, corners with eight equivalent GdGe7 pentagonal bipyramids, and faces with four equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sc–Ge bond distances ranging from 2.82–2.98 Å. In the second 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 2.76–2.91 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.90 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Co by Materials Project

Sc2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.93 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.86 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.86 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Sc3Si4 by Materials Project

Sm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 2.98–3.37 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.82–2.99 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm, six Sc, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sc3Si4 by Materials Project

Dy2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.33 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗