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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Idealized Large-Eddy Simulations of Stratocumulus Advecting over Cold Water. Part I: Boundary Layer Decoupling

Abstract We explore the decoupling physics of a stratocumulus-topped boundary layer (STBL) moving over cooler water, a situation mimicking warm-air advection (WADV). We simulate an initially well-mixed STBL over a doubly periodic domain with the sea surface temperature decreasing linearly over time using the System for Atmospheric Modeling large-eddy model. Due to the surface cooling, the STBL becomes increasingly stably stratified, manifested as a near-surface temperature inversion topped by a well-mixed cloud-containing layer. Unlike the stably stratified STBL in cold-air advection (CADV) that is characterized by cumulus coupling, the stratocumulus deck in the WADV is unambiguously decoupled from the sea surface, manifested as weakly negative buoyancy flux throughout the subcloud layer. Without the influxes of buoyancy from the surface, the convective circulation in the well-mixed cloud-containing layer is driven by cloud-top radiative cooling. In such a regime, the downdrafts propel the circulation, in contrast to that in CADV regime for which the cumulus updrafts play a more determinant role. Such a contrast in convection regime explains the difference in many aspects of the STBLs including the entrainment rate, cloud homogeneity, vertical exchanges of heat and moisture, and lifetime of the stratocumulus deck, with the last being subject to a more thorough investigation in Part II. Finally, we investigate under what conditions a secondary stratus near the surface (or fog) can form in the WADV. We found that weaker subsidence favors the formation of fog whereas a more rapid surface cooling rate does not. Significant Statement The low-lying blanketlike clouds, called stratocumulus (Sc), reflect much incoming sunlight, substantially modulating Earth’s temperature. While much is known about how the Sc evolves when it moves over warmer water, few studies examine the opposite situation of Sc moving over colder water. We used a high-resolution numerical model to simulate such a case. When moving over cold water, the Sc becomes unambiguously decoupled from the water surface, distinctive from its warm counterpart in which the Sc interacts with the water surface via intermittent cauliflower-like clouds called cumulus clouds. Such decoupling influences many aspects of the Sc–sea surface system, which combine to alter the ability of the Sc to reflect sunlight, thereby influencing the climate. This work laid the foundation for future work that quantifies the contribution of such a decoupled Sc regime to Earth’s radiative budget and climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on ScZn2 by Materials Project

ScZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Zn atoms. There are one shorter (3.20 Å) and three longer (3.22 Å) Sc–Sc bond lengths. There are three shorter (3.03 Å) and nine longer (3.09 Å) Sc–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Sc and six equivalent Zn atoms to form a mixture of face, edge, and corner-sharing ZnSc6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded to six equivalent Sc and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnSc6Zn6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.71 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH16C3S3O17F9 by Materials Project

Sc(H2O)7Sc(H2O)9(CF3)6(SO3)6 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, one Sc(H2O)7 cluster, and one Sc(H2O)9 cluster. In the Sc(H2O)7 cluster, Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the Sc(H2O)9 cluster, Sc3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sc–O bond distances ranging from 2.21–2.60 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Sc7Ti(PO4)12 by Materials Project

Li11Sc7Ti(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.61 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.55 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.56 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.77 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.54 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. There are seven inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.94–2.41 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.82–2.50 Å. In the third Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 2.00–2.38 Å. In the fourth 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 2.07–2.30 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.81–2.63 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sc–O bond distances ranging from 1.94–2.58 Å. In the seventh Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.75–2.20 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ScO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.04 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO5 trigonal bipyramid and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.57–1.72 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the twelfth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Sc3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Sc3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sc3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one O2- atom. The O–O bond length is 1.52 Å. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Sc3+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+, one P5+, and one O2- atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+ and two Sc3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sc3+, and one O2- atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH3(ClO5)2 by Materials Project

ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Fe by Materials Project

ScFeGa5 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 four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.46 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are two shorter (2.92 Å) and four longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Ni by Materials Project

ScNiGa5 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 four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five 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 2.68–2.95 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. There are two shorter (2.90 Å) and four longer (2.95 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 (2.68 Å) and two longer (2.90 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–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSc(NiSn)2 by Materials Project

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2FeB2RuRh4 by Materials Project

Sc2RuFeRh4B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to two equivalent Ru, eight equivalent Rh, and three equivalent B atoms. Both Sc–Ru bond lengths are 2.76 Å. There are four shorter (2.85 Å) and four longer (2.95 Å) Sc–Rh bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–B bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTi(NiSn)2 by Materials Project

ScTi(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.04 Å) and three longer (3.06 Å) Sc–Sn bond lengths. Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.98 Å) and three longer (3.01 Å) Ti–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.76 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSc(BRh)8 by Materials Project

HoSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.18 Å) Ho–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.14 Å) Ho–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Ho, one Sc, and five B atoms. There are four shorter (2.21 Å) and one longer (2.26 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ho, two equivalent Sc, and five B atoms. There are three shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Ho, one Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Ho, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTi4(NiSn)5 by Materials Project

ScTi4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.02 Å) and three longer (3.06 Å) Sc–Sn bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.96 Å) and three longer (3.00 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.98 Å) and three longer (2.99 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.60 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (2.98 Å) Ti–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.75 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFe2 by Materials Project

ScFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Sc and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Sc and six Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sc(NiSn)5 by Materials Project

ScZr4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.68 Å) and three longer (2.70 Å) Sc–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Sc–Sn bond lengths. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Zr–Ni bond lengths are 2.68 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.66 Å) and three longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the fifth Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa4Fe3Co8 by Materials Project

ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoNiSn by Materials Project

ScCoNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Ni, and six equivalent Sn atoms. All Sc–Co bond lengths are 2.70 Å. All Sc–Ni bond lengths are 2.70 Å. All Sc–Sn bond lengths are 3.12 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.70 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Sc, four equivalent Co, and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc(BRh)8 by Materials Project

ThSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.21 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.93 Å) and eight longer (3.17 Å) Sc–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.17 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.83 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗