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DOE OSTI2020

Materials Data on Y2(Al3Rh)3 by Materials Project

Y2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Y–Rh bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Ga by Materials Project

Mg6YGa is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Y bond lengths. Both Mg–Ga bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with six equivalent GaY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.30 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.40 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, faces with six equivalent YMg10Ga2 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Ga atoms to form distorted YMg10Ga2 cuboctahedra that share corners with six equivalent YMg10Ga2 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. Both Y–Ga bond lengths are 3.05 Å. Ga is bonded to ten Mg and two equivalent Y atoms to form distorted GaY2Mg10 cuboctahedra that share corners with six equivalent GaY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgAl4 by Materials Project

MgYAl4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Y, and twelve Al atoms. All Mg–Mg bond lengths are 3.36 Å. The Mg–Y bond length is 3.31 Å. There are three shorter (3.15 Å) and nine longer (3.23 Å) Mg–Al bond lengths. Y is bonded in a 12-coordinate geometry to one Mg, three equivalent Y, and twelve Al atoms. All Y–Y bond lengths are 3.42 Å. There are a spread of Y–Al bond distances ranging from 3.20–3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlMg6Al6 cuboctahedra, and faces with twenty AlY6Al6 cuboctahedra. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded to six equivalent Y and six equivalent Al atoms to form AlY6Al6 cuboctahedra that share corners with twelve equivalent AlY3Mg3Al6 cuboctahedra, edges with six equivalent AlY6Al6 cuboctahedra, and faces with twenty AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded to three equivalent Mg, three equivalent Y, and six Al atoms to form AlY3Mg3Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra, edges with six equivalent AlY3Mg3Al6 cuboctahedra, and faces with eighteen AlMg6Al6 cuboctahedra. There are two shorter (2.70 Å) and two longer (2.82 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Ir3 by Materials Project

Y5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ir atoms to form distorted YIr5 trigonal bipyramids that share corners with four equivalent YIr4 tetrahedra, corners with eleven equivalent YIr5 trigonal bipyramids, an edgeedge with one YIr4 tetrahedra, edges with six equivalent YIr5 trigonal bipyramids, and faces with two equivalent YIr5 trigonal bipyramids. There are a spread of Y–Ir bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form YIr4 tetrahedra that share corners with sixteen equivalent YIr5 trigonal bipyramids, edges with two equivalent YIr4 tetrahedra, and edges with four equivalent YIr5 trigonal bipyramids. All Y–Ir bond lengths are 2.86 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYMg6 by Materials Project

Mg6LaY is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–La bond lengths are 3.33 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. Both Mg–La bond lengths are 3.37 Å. Both Mg–Y bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.37 Å. There are one shorter (3.35 Å) and one longer (3.36 Å) Mg–La bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.52 Å. Both Mg–Y bond lengths are 3.32 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent LaMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C2 by Materials Project

Y2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.06–3.35 Å. Both Y–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.75 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with eleven FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two equivalent CY2Fe4 octahedra, and faces with nine FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.44 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.86 Å. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fourteen FeY3Fe9 cuboctahedra, edges with two equivalent FeY3Fe9 cuboctahedra, faces with ten FeY3Fe9 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg6 by Materials Project

CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.45 Å. Both Mg–Y bond lengths are 3.35 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.48 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent CaMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Zr by Materials Project

Mg6YZr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.35 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Mg–Y bond lengths. Both Mg–Zr bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form distorted MgY2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.30 Å. Both Mg–Y bond lengths are 3.22 Å. Both Mg–Zr bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.39 Å. Both Mg–Zr bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Zr atoms to form MgY2Mg8Zr2 cuboctahedra that share corners with twelve MgY2Mg8Zr2 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgY2Mg8Zr2 cuboctahedra. Both Mg–Y bond lengths are 3.41 Å. Both Mg–Zr bond lengths are 3.30 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgY2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgY2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Er4Fe23 by Materials Project

Er4Y2Fe23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.89–3.04 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.91–3.05 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Er, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the third Fe site, Fe is bonded in a distorted q6 geometry to three Er and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are two shorter (2.52 Å) and six longer (2.53 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Er, two equivalent Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to three Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.92 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to two Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.93 Å. In the ninth Fe site, Fe is bonded to three Er, one Y, and eight Fe atoms to form FeYEr3Fe8 cuboctahedra that share corners with four equivalent FeYEr3Fe8 cuboctahedra and faces with eight FeY2Er2Fe8 cuboctahedra. In the tenth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi2Rh3 by Materials Project

YRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Y, twelve Rh, and six equivalent Si atoms. Both Y–Y bond lengths are 3.62 Å. There are a spread of Y–Rh bond distances ranging from 3.09–3.55 Å. There are a spread of Y–Si bond distances ranging from 3.16–3.30 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Si atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Rh–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Y and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(MgNi4)2 by Materials Project

CeY(MgNi4)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Ce, three equivalent Y, and twelve Ni atoms. The Mg–Ce bond length is 3.04 Å. All Mg–Y bond lengths are 3.02 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Ni atoms. All Mg–Ce bond lengths are 3.03 Å. The Mg–Y bond length is 3.02 Å. There are six shorter (2.89 Å) and six longer (2.90 Å) Mg–Ni bond lengths. Ce is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Ce–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. All Y–Ni bond lengths are 2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mg, two equivalent Ce, one Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCe2YMg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to three Mg, one Ce, two equivalent Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCeY2Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form NiY3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiY3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Ce, and six Ni atoms to form NiCe3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiCe3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHfMg6 by Materials Project

Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Y is bonded in a 12-coordinate geometry to twelve Mg atoms. Hf is bonded in a 8-coordinate geometry to twelve Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(GePt)4 by Materials Project

CeY(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.23–3.36 Å. Y is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.23–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.22–3.42 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.52 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Cu by Materials Project

Mg6YCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. There are one shorter (3.13 Å) and one longer (3.34 Å) Mg–Y bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Cu2 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YMg10Cu2 cuboctahedra, edges with twelve MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with six equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Cu atoms to form distorted MgY2Mg8Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.30 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.15 Å) and one longer (3.32 Å) Mg–Cu bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Cu2 cuboctahedra, edges with two equivalent CuY2Mg10 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, faces with six equivalent YMg10Cu2 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Both Mg–Cu bond lengths are 3.19 Å. Y is bonded to ten Mg and two equivalent Cu atoms to form distorted YMg10Cu2 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YMg10Cu2 cuboctahedra, edges with four equivalent CuY2Mg10 cuboctahedra, edges with ten MgY2Mg10 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Both Y–Cu bond lengths are 3.02 Å. Cu is bonded to ten Mg and two equivalent Y atoms to form CuY2Mg10 cuboctahedra that share corners with six equivalent CuY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Cu2 cuboctahedra, edges with four equivalent YMg10Cu2 cuboctahedra, edges with six MgY2Mg8Cu2 cuboctahedra, faces with two equivalent YMg10Cu2 cuboctahedra, faces with two equivalent CuY2Mg10 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Y2O5 by Materials Project

Pr2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.25 Å) and one longer (2.87 Å) Pr–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.77 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Y atoms to form OPr2Y2 tetrahedra that share corners with two equivalent OPr2Y4 octahedra, corners with ten equivalent OPr2Y2 tetrahedra, and edges with five equivalent OPr2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second O site, O is bonded to two equivalent Pr and four equivalent Y atoms to form OPr2Y4 octahedra that share corners with four equivalent OPr2Y4 octahedra, corners with eight equivalent OPr2Y2 tetrahedra, and edges with four equivalent OPr2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Suppressing Cation Migration in Triple-Cation Lead Halide Perovskites

Ion migration represents an intrinsic instability of metal halide perovskite solar cells. In this work, we show that triple-cation FA x MA y Cs 1–x–y PbI 3 [FA + = (NH 2 ) 2 CH + , MA + = CH 3 NH 3 + ] active layers with mixed orthorhombic, post-perovskite (δ ortho -CsPbI 3 ), and cubic perovskite (α) phases (i.e., α/δ-phase FA x MA y Cs 1–x–y PbI 3 ) exhibit improved cation stability against applied bias relative to pure α-phase perovskites (i.e., FA 0.85 Cs 0.15 PbI 3 and FA 0.76 MA 0.15 Cs 0.09 PbI 3 ). Infrared photothermal heterodyne imaging and time-of-flight secondary ion mass spectrometry are used to visualize exclusive α-phase perovskite lateral device A + cation accumulation (depletion) at perovskite negative (positive) electrode interfaces. The resulting compositional heterogeneities lead to degradation. Operational stability testing of solar cells reveals similar degradation behavior; α/δ-phase FA x MA y Cs 1–x–y PbI 3 lateral devices/solar cells, by contrast, show improved stabilities. Enhanced α/δ-FA x MA y Cs 1–x–y PbI 3 stability is rationalized by δortho-phase inclusions, acting as barriers through which A + cations do not easily migrate. This study thus provides new insights into cation migration in FA x MAyCs 1–x–y PbI 3 perovskites and suggests a materials design strategy toward suppressing cation instabilities in hybrid perovskites.

14 SOLAR ENERGY↗
DOE OSTI2024

Excitation functions and isomeric cross-section ratios of (d,xn) reactions on 86 Sr

Excitation functions of the 86 Sr(d,n) 87m,87g Y, 86 Sr(d,2n) 86m,86g Y and 86 Sr(d,3n) 85m,85g Y reactions on enriched 86 Sr target were measured by the activation technique up to deuteron energies of 49 MeV. The isomeric cross-section ratios as a function of projectile energy were deduced from the measured data for 87m Y, 87g Y(cum), 86m Y, 86g Y(cum), 85m Y and 85g Y pairs for the same energy range. All measurements are reported for the first time. The experimental data were compared with the data from the TENDL library which is based on TALYS calculation with default parameters. No satisfactory agreement was observed. Nuclear model calculations were then performed using the codes TALYS and EMPIRE with some parameter adjustments, and compared with the experimental data. The quality of the agreement between experimental data and model calculations was numerically quantified. In general, the data as well as the isomeric cross-section ratios are partially reproduced by the model calculations, provided the input model parameters are properly chosen and the level structure of the product nucleus is thoughtfully considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗