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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on NdY3(Co4B)4 by Materials Project

NdY3(Co4B)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.91 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.91 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. All Y–Co bond lengths are 2.91 Å. All Y–B bond lengths are 2.91 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Tl3 by Materials Project

Y5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Tl atoms. All Y–Tl bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.17–3.70 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.16–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3P by Materials Project

PY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent P atoms to form distorted YY8P4 cuboctahedra that share corners with twelve equivalent YY8P4 cuboctahedra, edges with eight equivalent YY8P4 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with ten equivalent YY8P4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.39 Å) Y–Y bond lengths. All Y–P bond lengths are 3.39 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent P atoms. All Y–P bond lengths are 3.13 Å. P is bonded to twelve Y atoms to form PY12 cuboctahedra that share corners with four equivalent PY12 cuboctahedra, edges with eight equivalent PY12 cuboctahedra, edges with sixteen equivalent YY8P4 cuboctahedra, faces with four equivalent PY12 cuboctahedra, and faces with eight equivalent YY8P4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cr2Fe15 by Materials Project

Y2Fe15Cr2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Y–Cr bond lengths are 3.06 Å. There are a spread of Y–Fe bond distances ranging from 2.99–3.19 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.25 Å. Cr is bonded in a 1-coordinate geometry to one Y, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.18 Å. There are a spread of Cr–Fe bond distances ranging from 2.61–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, two equivalent Cr, and eight Fe atoms to form FeY2Cr2Fe8 cuboctahedra that share corners with twenty-two FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with eighteen FeY2Cr2Fe8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three Y, one Cr, and eight Fe atoms to form distorted FeY3CrFe8 cuboctahedra that share corners with twenty-three FeY3CrFe8 cuboctahedra, edges with ten FeY3CrFe8 cuboctahedra, and faces with twenty FeY2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the third Fe site, Fe is bonded to two Y, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr2Fe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.52 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga9Pt2 by Materials Project

Y3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.24 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Y–Pt bond lengths are 3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.45 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.60–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four equivalent Ga atoms to form GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si3Rh2 by Materials Project

Y3Rh2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four equivalent Rh and six Si atoms. There are a spread of Y–Rh bond distances ranging from 3.08–3.16 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.10 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. All Y–Rh bond lengths are 3.22 Å. There are a spread of Y–Si bond distances ranging from 2.94–3.29 Å. Rh is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.66 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Y, three equivalent Rh, and one Si atom. The Si–Si bond length is 2.60 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Si5S28 by Materials Project

Y12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.02 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.99 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.96 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.05 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.71–3.00 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–2.99 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.67–3.08 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.29 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.28 Å. In the tenth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.05 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.27 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–3.12 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the third S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twentieth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Robotics Enabled Exploration of Stability in Multicomponent Lead Halide Perovskites via Machine Learning

Metal halide perovskites have attracted immense interest as a promising material for a variety of optoelectronic and sensing applications. However, issues regarding long-term stability have emerged as the key bottleneck for commercialization. Here, we develop an automated experimental workflow based on combinatorial synthesis and rapid throughput characterization to explore long-term stability of these materials in ambient conditions. We apply it to four model perovskite systems: MA x FA y Cs 1–x–y PbBr 3 , MA x FA y Cs 1–x–y PbI 3 , Cs x FA y MA 1–x–y Pb(Br x+y I 1–x–y ) 3 , and Cs x MA y FA 1–x–y Pb(I x+y Br 1–x–y ) 3 . Non-negative matrix factorization and Gaussian process regression are used to interpolate the photoluminescent behavior of the phase diagram. This interpolative regression analysis helps to distinguish mixtures that form solid solutions from those that segregate into multiple materials, pointing out the most stable regions of the phase diagram. Here, we find stability dependence on composition to be nonuniform within the composition space, suggesting the presence of potential preferential compositional regions. This proposed workflow is universal and can be applied to other solution-processable materials.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Cross correlation and length scales in turbulent flows near surfaces

Two kinds of length scales are used in turbulent flows; 'functional length scales' such as mixing length, dissipation length L(sub epsilon), etc., and 'flow-field length scales' derived from cross correlations of velocity, pressure, etc. in the flow. Some connection between these scales are derived here. We first consider the cross correlation R(sub vv)(y,y(sub 1)) of the normal components u at two heights y, y(sub 1) above a rigid surface, normalized by the velocity y(sub 1) (greater than y). For shear-free boundary layers it is found theoretically, and in field and numerical experiments that R(sub vv) approximately equals y/y(sub 1). For shear layers it is also found that R(sub vv) approximately equals f(y/y(sub 1)) less than or equal to y,y(sub 1). This function f differs slightly between low Reynolds number numerical simulations and field experiments. The lateral structure defined by R(sub vv)(y,r(sub 3); y(sub 1),0) is also self similar and shows that the eddies centered at about y(sub 1) appear to have constant lateral width a(sub 3) above and below y(sub 1), where a(sub 3, sup +) approximately equals 7+1/(1.4dU(sup +)/dy(sup +)), when normalized on u(sub *) and v, where U is the mean velocity. Results for L(sub epsilon, sup -1) from direct numerical simulation are found to compare well with the formula L(sub epsilon, sup -1) = A(sub B)/y + A(sub S)dU/dy/v, for unidirectional and reversing turbulent boundary layers and channel flow, except near where dU/dy approximately equals 0. The conclusion is that the large-scale eddy structure and length scales in these flows are determined by a combination of shear and blocking, and that the vertical component of turbulence has a self-similar structure in both kinds of boundary layer.

Hunt, J. C. R.↗
DOE OSTI2020

Materials Data on YCo4B by Materials Project

YCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Y–Co bond lengths are 2.90 Å. All Y–B bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.90 Å) and twelve longer (3.19 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Y, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6FeSb2 by Materials Project

Y6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Y–Fe bond lengths are 2.83 Å. Both Y–Sb bond lengths are 3.23 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Y–Fe bond length is 3.28 Å. All Y–Sb bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Y atoms. Sb is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3FeB7 by Materials Project

Y3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Y–B bond distances ranging from 2.62–2.68 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.72 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.27 Å) Fe–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Y, two equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.96 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Y, two equivalent Fe, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Y and three B atoms. Both B–B bond lengths are 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al2 by Materials Project

Y3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Y–Al bond lengths are 3.32 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are four shorter (3.11 Å) and two longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.07 Å) and four longer (3.23 Å) Y–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Y and two equivalent Al atoms. There are one shorter (2.77 Å) and one longer (3.02 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi5Ge3 by Materials Project

YNi5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.34 Å. There are four shorter (2.98 Å) and two longer (2.99 Å) Y–Ge bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to one Y, three Ni, and five Ge atoms. There are one shorter (2.59 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Y, five Ni, and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Ni–Ni bond lengths. There are one shorter (2.34 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.46 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y, five Ni, and four Ge atoms. There are one shorter (2.62 Å) and two longer (2.74 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.40–2.44 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Y, three equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa2Co3 by Materials Project

YCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.88 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.02 Å) and six longer (3.23 Å) Y–Co bond lengths. All Y–Ga bond lengths are 3.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing CoY4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Y, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.42 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Y and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa2Ni3 by Materials Project

YNi3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.78 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (3.08 Å) and six longer (3.24 Å) Y–Ni bond lengths. All Y–Ga bond lengths are 3.05 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to three Y, four Ni, and four equivalent Ga atoms. There are two shorter (2.48 Å) and two longer (2.78 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Ga atoms to form a mixture of face and corner-sharing NiY4Ga4Ni4 cuboctahedra. All Ni–Ga bond lengths are 2.55 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Y and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6CoBi2 by Materials Project

Y6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Y–Co bond lengths are 2.84 Å. Both Y–Bi bond lengths are 3.32 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Y–Co bond length is 3.32 Å. All Y–Bi bond lengths are 3.31 Å. Co is bonded in a 9-coordinate geometry to nine Y atoms. Bi is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3Ni2 by Materials Project

YNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Al atoms. All Y–Ni bond lengths are 3.12 Å. There are six shorter (3.18 Å) and six longer (3.31 Å) Y–Al bond lengths. In the second Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 2.84 Å. Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. All Ni–Al bond lengths are 2.49 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗