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DOE OSTI2017

Materials Data on LiMg6Bi by Materials Project

LiMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Bi atoms to form distorted LiMg10Bi2 cuboctahedra that share corners with six equivalent LiMg10Bi2 cuboctahedra, corners with twelve MgLi2Mg8Bi2 cuboctahedra, edges with four equivalent BiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Bi2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.13–3.33 Å. Both Li–Bi bond lengths are 3.15 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Bi atoms to form distorted MgLi2Mg8Bi2 cuboctahedra that share corners with four equivalent LiMg10Bi2 cuboctahedra, corners with fourteen MgLi2Mg8Bi2 cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with four equivalent BiLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.36 Å. Both Mg–Bi bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Bi2 cuboctahedra, corners with fourteen MgLi2Mg8Bi2 cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with sixteen MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with six equivalent BiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Bi2 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Bi atoms to form distorted MgLi2Mg8Bi2 cuboctahedra that share corners with four equivalent BiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Bi2 cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Bi2 cuboctahedra, edges with twelve MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.25 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Bi2 cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Bi2 cuboctahedra, and faces with twelve MgLi2Mg8Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.25 Å. Bi is bonded to two equivalent Li and ten Mg atoms to form BiLi2Mg10 cuboctahedra that share corners with six equivalent BiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Bi2 cuboctahedra, edges with four equivalent LiMg10Bi2 cuboctahedra, edges with fourteen MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SnGe by Materials Project

Cu6SnGe crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. Both Cu–Sn bond lengths are 2.71 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Sn bond lengths. Both Cu–Ge bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.77 Å. Both Cu–Ge bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.73 Å. Both Cu–Ge bond lengths are 2.77 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6VCd by Materials Project

Mg6VCd 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 V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with four equivalent CdMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. There are one shorter (3.12 Å) and one longer (3.14 Å) Mg–V bond lengths. There are one shorter (3.11 Å) and one longer (3.15 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Cd atoms to form distorted MgMg8V2Cd2 cuboctahedra that share corners with eighteen MgMg8V2Cd2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with ten MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. Both Mg–V bond lengths are 3.05 Å. Both Mg–Cd bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with eighteen MgMg8V2Cd2 cuboctahedra, edges with four equivalent VMg10Cd2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with six equivalent CdMg10V2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. Both Mg–V bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg8V2Cd2 cuboctahedra, edges with four equivalent CdMg10V2 cuboctahedra, edges with fourteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, faces with six equivalent VMg10Cd2 cuboctahedra, and faces with twelve MgMg8V2Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.09 Å. V is bonded to ten Mg and two equivalent Cd atoms to form VMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10V2 cuboctahedra, corners with six equivalent VMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8V2Cd2 cuboctahedra, edges with two equivalent CdMg10V2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra. Both V–Cd bond lengths are 3.12 Å. Cd is bonded to ten Mg and two equivalent V atoms to form CdMg10V2 cuboctahedra that share corners with four equivalent VMg10Cd2 cuboctahedra, corners with six equivalent CdMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2Cd2 cuboctahedra, edges with two equivalent VMg10Cd2 cuboctahedra, edges with sixteen MgMg8V2Cd2 cuboctahedra, faces with two equivalent VMg10Cd2 cuboctahedra, faces with two equivalent CdMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Cd2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LiCaMg6 by Materials Project

LiCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Ca and ten Mg atoms to form LiCa2Mg10 cuboctahedra that share corners with four equivalent CaLi2Mg10 cuboctahedra, corners with six equivalent LiCa2Mg10 cuboctahedra, corners with eight equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent CaLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. Both Li–Ca bond lengths are 3.26 Å. There are a spread of Li–Mg bond distances ranging from 3.23–3.35 Å. Ca is bonded to two equivalent Li and ten Mg atoms to form CaLi2Mg10 cuboctahedra that share corners with four equivalent LiCa2Mg10 cuboctahedra, corners with six equivalent CaLi2Mg10 cuboctahedra, corners with eight equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent LiCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are six shorter (3.28 Å) and four longer (3.31 Å) Ca–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, two equivalent Ca, and eight Mg atoms to form MgLi2Ca2Mg8 cuboctahedra that share corners with four equivalent LiCa2Mg10 cuboctahedra, corners with four equivalent CaLi2Mg10 cuboctahedra, corners with ten equivalent MgLi2Ca2Mg8 cuboctahedra, edges with two equivalent LiCa2Mg10 cuboctahedra, edges with two equivalent CaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ca2Mg8 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.30 Å. In the second Mg site, Mg is bonded to two equivalent Li, two equivalent Ca, and eight Mg atoms to form distorted MgLi2Ca2Mg8 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent LiCa2Mg10 cuboctahedra, edges with four equivalent CaLi2Mg10 cuboctahedra, edges with ten MgLi2Ca2Mg8 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ca2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.38 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with two equivalent CaLi2Mg10 cuboctahedra, faces with six equivalent LiCa2Mg10 cuboctahedra, and faces with twelve MgLi2Ca2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent LiCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent LiCa2Mg10 cuboctahedra, faces with six equivalent CaLi2Mg10 cuboctahedra, and faces with twelve MgLi2Ca2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6NbBi by Materials Project

Mg6NbBi 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 Nb, and two equivalent Bi atoms to form distorted MgMg8Nb2Bi2 cuboctahedra that share corners with four equivalent NbMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent NbMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.22 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Nb bond lengths. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent Bi atoms to form distorted MgMg8Nb2Bi2 cuboctahedra that share corners with eighteen MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent NbMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Nb2 cuboctahedra, edges with ten MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.89–3.25 Å. Both Mg–Nb bond lengths are 3.15 Å. Both Mg–Bi bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with eighteen MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent NbMg10Bi2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with six equivalent BiMg10Nb2 cuboctahedra, and faces with twelve MgMg8Nb2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. Both Mg–Nb bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8Nb2Bi2 cuboctahedra, edges with four equivalent BiMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, faces with six equivalent NbMg10Bi2 cuboctahedra, and faces with twelve MgMg8Nb2Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.24 Å. Nb is bonded to ten Mg and two equivalent Bi atoms to form NbMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Nb2 cuboctahedra, corners with six equivalent NbMg10Bi2 cuboctahedra, corners with eight equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent BiMg10Nb2 cuboctahedra, edges with sixteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra. Both Nb–Bi bond lengths are 3.05 Å. Bi is bonded to ten Mg and two equivalent Nb atoms to form BiMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2Bi2 cuboctahedra, edges with two equivalent NbMg10Bi2 cuboctahedra, edges with sixteen MgMg8Nb2Bi2 cuboctahedra, faces with two equivalent NbMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on LiMg6Al by Materials Project

LiMg6Al is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Al atoms to form LiMg10Al2 cuboctahedra that share corners with six equivalent LiMg10Al2 cuboctahedra, corners with twelve MgLi2Mg8Al2 cuboctahedra, edges with four equivalent AlLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.08–3.18 Å. Both Li–Al bond lengths are 3.08 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Al atoms to form distorted MgLi2Mg8Al2 cuboctahedra that share corners with four equivalent AlLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent AlLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Al2 cuboctahedra, edges with twelve MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent AlLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent AlLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Al2 cuboctahedra, and faces with twelve MgLi2Mg8Al2 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Al atoms to form distorted MgLi2Mg8Al2 cuboctahedra that share corners with four equivalent LiMg10Al2 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent LiMg10Al2 cuboctahedra, edges with four equivalent AlLi2Mg10 cuboctahedra, edges with twelve MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.19 Å. Both Mg–Al bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Al2 cuboctahedra, corners with fourteen MgLi2Mg8Al2 cuboctahedra, edges with two equivalent LiMg10Al2 cuboctahedra, edges with sixteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with six equivalent AlLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Al2 cuboctahedra. Al is bonded to two equivalent Li and ten Mg atoms to form AlLi2Mg10 cuboctahedra that share corners with six equivalent AlLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Al2 cuboctahedra, edges with four equivalent LiMg10Al2 cuboctahedra, edges with fourteen MgLi2Mg8Al2 cuboctahedra, faces with two equivalent LiMg10Al2 cuboctahedra, faces with two equivalent AlLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(InSn)3 by Materials Project

Dy2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six In and six Sn atoms to form DyIn6Sn6 cuboctahedra that share corners with twelve equivalent DyIn6Sn6 cuboctahedra, edges with twelve InDy4In2Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with six equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with six SnDy4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Dy–In bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.29–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Dy, two equivalent In, and six Sn atoms to form distorted InDy4In2Sn6 cuboctahedra that share corners with twelve equivalent InDy4In2Sn6 cuboctahedra, edges with four equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are two shorter (3.30 Å) and four longer (3.31 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted InDy4In4Sn4 cuboctahedra that share corners with four equivalent InDy4In4Sn4 cuboctahedra, corners with eight equivalent SnDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with four equivalent SnDy4In4Sn4 cuboctahedra, corners with eight equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In8 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with eight SnDy4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight In atoms to form SnDy4In8 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In8 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with sixteen InDy4In2Sn6 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with four equivalent InDy4In2Sn6 cuboctahedra, and faces with ten SnDy4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on VCo2Ni by Materials Project

VCo2Ni is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six Co and six equivalent Ni atoms to form VCo6Ni6 cuboctahedra that share corners with six equivalent VCo6Ni6 cuboctahedra, corners with twelve CoV4Co6Ni2 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with twelve CoV4Co6Ni2 cuboctahedra, faces with six CoV4Co6Ni2 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with eight equivalent VCo9Ni3 cuboctahedra. All V–Co bond lengths are 2.50 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to nine Co and three equivalent Ni atoms to form VCo9Ni3 cuboctahedra that share corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent VCo9Ni3 cuboctahedra, edges with six equivalent NiV4Co4Ni4 cuboctahedra, edges with fifteen CoV4Co6Ni2 cuboctahedra, faces with three equivalent NiV4Co4Ni4 cuboctahedra, faces with seven VCo6Ni6 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are three shorter (2.41 Å) and six longer (2.51 Å) V–Co bond lengths. All V–Ni bond lengths are 2.57 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. In the second Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. The Co–Co bond length is 2.46 Å. Both Co–Ni bond lengths are 2.47 Å. In the third Co site, Co is bonded to four V, six Co, and two equivalent Ni atoms to form distorted CoV4Co6Ni2 cuboctahedra that share corners with two equivalent VCo6Ni6 cuboctahedra, corners with four equivalent NiV4Co4Ni4 cuboctahedra, corners with nine equivalent CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with seven VCo6Ni6 cuboctahedra, edges with ten CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with six equivalent NiV4Co4Ni4 cuboctahedra, and faces with nine CoV4Co6Ni2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. Both Co–Ni bond lengths are 2.47 Å. Ni is bonded to four V, four equivalent Co, and four equivalent Ni atoms to form NiV4Co4Ni4 cuboctahedra that share corners with four equivalent VCo9Ni3 cuboctahedra, corners with six equivalent NiV4Co4Ni4 cuboctahedra, corners with eight CoV4Co6Ni2 cuboctahedra, edges with four equivalent NiV4Co4Ni4 cuboctahedra, edges with six VCo6Ni6 cuboctahedra, edges with eight equivalent CoV4Co6Ni2 cuboctahedra, faces with four VCo6Ni6 cuboctahedra, faces with four equivalent NiV4Co4Ni4 cuboctahedra, and faces with twelve CoV4Co6Ni2 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent NbMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.14–3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.36 Å. Both Mg–Nb bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.07 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6MnSn by Materials Project

Mg6MnSn is beta Cu3Ti-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 Mn, and two equivalent Sn atoms to form distorted MgMg8Mn2Sn2 cuboctahedra that share corners with four equivalent MnMg10Sn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent MnMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Mn2 cuboctahedra, edges with twelve MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. There are one shorter (3.11 Å) and one longer (3.18 Å) Mg–Mn bond lengths. Both Mg–Sn bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Sn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent MnMg10Sn2 cuboctahedra, edges with sixteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Sn2 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sn atoms to form distorted MgMg8Mn2Sn2 cuboctahedra that share corners with four equivalent SnMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent SnMg10Mn2 cuboctahedra, edges with four equivalent MnMg10Sn2 cuboctahedra, edges with twelve MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.24 Å. Both Mg–Mn bond lengths are 3.06 Å. There are one shorter (3.05 Å) and one longer (3.24 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Mn2 cuboctahedra, corners with fourteen MgMg8Mn2Sn2 cuboctahedra, edges with two equivalent SnMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Sn2 cuboctahedra, and faces with twelve MgMg8Mn2Sn2 cuboctahedra. Both Mg–Sn bond lengths are 3.17 Å. Mn is bonded to ten Mg and two equivalent Sn atoms to form MnMg10Sn2 cuboctahedra that share corners with six equivalent MnMg10Sn2 cuboctahedra, corners with twelve MgMg8Mn2Sn2 cuboctahedra, edges with four equivalent SnMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra. Both Mn–Sn bond lengths are 3.04 Å. Sn is bonded to ten Mg and two equivalent Mn atoms to form SnMg10Mn2 cuboctahedra that share corners with six equivalent SnMg10Mn2 cuboctahedra, corners with twelve MgMg8Mn2Sn2 cuboctahedra, edges with four equivalent MnMg10Sn2 cuboctahedra, edges with fourteen MgMg8Mn2Sn2 cuboctahedra, faces with two equivalent MnMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6NbV by Materials Project

Mg6NbV 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 Nb, and two equivalent V atoms to form MgMg8Nb2V2 cuboctahedra that share corners with four equivalent NbMg10V2 cuboctahedra, corners with four equivalent VMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2V2 cuboctahedra, edges with two equivalent NbMg10V2 cuboctahedra, edges with two equivalent VMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2V2 cuboctahedra, faces with two equivalent NbMg10V2 cuboctahedra, faces with two equivalent VMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.11 Å. Both Mg–Nb bond lengths are 3.11 Å. There are one shorter (3.09 Å) and one longer (3.13 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Nb, and two equivalent V atoms to form distorted MgMg8Nb2V2 cuboctahedra that share corners with eighteen MgMg8Nb2V2 cuboctahedra, edges with four equivalent NbMg10V2 cuboctahedra, edges with four equivalent VMg10Nb2 cuboctahedra, edges with ten MgMg8Nb2V2 cuboctahedra, faces with two equivalent NbMg10V2 cuboctahedra, faces with two equivalent VMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.25 Å. Both Mg–Nb bond lengths are 3.04 Å. Both Mg–V bond lengths are 3.05 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with eighteen MgMg8Nb2V2 cuboctahedra, edges with four equivalent VMg10Nb2 cuboctahedra, edges with fourteen MgMg8Nb2V2 cuboctahedra, faces with two equivalent VMg10Nb2 cuboctahedra, faces with six equivalent NbMg10V2 cuboctahedra, and faces with twelve MgMg8Nb2V2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–V bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with eighteen MgMg8Nb2V2 cuboctahedra, edges with four equivalent NbMg10V2 cuboctahedra, edges with fourteen MgMg8Nb2V2 cuboctahedra, faces with two equivalent NbMg10V2 cuboctahedra, faces with six equivalent VMg10Nb2 cuboctahedra, and faces with twelve MgMg8Nb2V2 cuboctahedra. Both Mg–Nb bond lengths are 3.03 Å. Nb is bonded to ten Mg and two equivalent V atoms to form NbMg10V2 cuboctahedra that share corners with four equivalent VMg10Nb2 cuboctahedra, corners with six equivalent NbMg10V2 cuboctahedra, corners with eight equivalent MgMg8Nb2V2 cuboctahedra, edges with two equivalent VMg10Nb2 cuboctahedra, edges with sixteen MgMg8Nb2V2 cuboctahedra, faces with two equivalent NbMg10V2 cuboctahedra, faces with two equivalent VMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2V2 cuboctahedra. Both Nb–V bond lengths are 3.01 Å. V is bonded to ten Mg and two equivalent Nb atoms to form VMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10V2 cuboctahedra, corners with six equivalent VMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2V2 cuboctahedra, edges with two equivalent NbMg10V2 cuboctahedra, edges with sixteen MgMg8Nb2V2 cuboctahedra, faces with two equivalent NbMg10V2 cuboctahedra, faces with two equivalent VMg10Nb2 cuboctahedra, and faces with sixteen MgMg8Nb2V2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Mg6VBi by Materials Project

Mg6VBi 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 V, and two equivalent Bi atoms to form distorted MgMg8V2Bi2 cuboctahedra that share corners with four equivalent VMg10Bi2 cuboctahedra, corners with four equivalent BiMg10V2 cuboctahedra, corners with ten equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent VMg10Bi2 cuboctahedra, edges with two equivalent BiMg10V2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.19 Å. Both Mg–V bond lengths are 3.18 Å. There are one shorter (3.17 Å) and one longer (3.19 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Bi atoms to form distorted MgMg8V2Bi2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent VMg10Bi2 cuboctahedra, edges with four equivalent BiMg10V2 cuboctahedra, edges with ten MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.27 Å. Both Mg–V bond lengths are 3.14 Å. Both Mg–Bi bond lengths are 3.22 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form distorted MgMg10V2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent VMg10Bi2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with six equivalent BiMg10V2 cuboctahedra, and faces with twelve MgMg8V2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–V bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8V2Bi2 cuboctahedra, edges with four equivalent BiMg10V2 cuboctahedra, edges with fourteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, faces with six equivalent VMg10Bi2 cuboctahedra, and faces with twelve MgMg8V2Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.22 Å. V is bonded to ten Mg and two equivalent Bi atoms to form VMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10V2 cuboctahedra, corners with six equivalent VMg10Bi2 cuboctahedra, corners with eight equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent BiMg10V2 cuboctahedra, edges with sixteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra. Both V–Bi bond lengths are 3.10 Å. Bi is bonded to ten Mg and two equivalent V atoms to form BiMg10V2 cuboctahedra that share corners with four equivalent VMg10Bi2 cuboctahedra, corners with six equivalent BiMg10V2 cuboctahedra, corners with eight equivalent MgMg8V2Bi2 cuboctahedra, edges with two equivalent VMg10Bi2 cuboctahedra, edges with sixteen MgMg8V2Bi2 cuboctahedra, faces with two equivalent VMg10Bi2 cuboctahedra, faces with two equivalent BiMg10V2 cuboctahedra, and faces with sixteen MgMg8V2Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6TiSn by Materials Project

Mg6TiSn is beta Cu3Ti-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 Ti, and two equivalent Sn atoms to form distorted MgMg8Ti2Sn2 cuboctahedra that share corners with four equivalent SnMg10Ti2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent SnMg10Ti2 cuboctahedra, edges with four equivalent TiMg10Sn2 cuboctahedra, edges with twelve MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.25 Å. Both Mg–Ti bond lengths are 3.10 Å. There are one shorter (3.07 Å) and one longer (3.24 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Ti2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent SnMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Sn2 cuboctahedra, and faces with twelve MgMg8Ti2Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. Both Mg–Sn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Sn atoms to form distorted MgMg8Ti2Sn2 cuboctahedra that share corners with four equivalent TiMg10Sn2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent TiMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Ti2 cuboctahedra, edges with twelve MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are one shorter (3.14 Å) and one longer (3.17 Å) Mg–Ti bond lengths. Both Mg–Sn bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Sn2 cuboctahedra, corners with fourteen MgMg8Ti2Sn2 cuboctahedra, edges with two equivalent TiMg10Sn2 cuboctahedra, edges with sixteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Sn2 cuboctahedra. Both Mg–Ti bond lengths are 3.20 Å. Ti is bonded to ten Mg and two equivalent Sn atoms to form TiMg10Sn2 cuboctahedra that share corners with six equivalent TiMg10Sn2 cuboctahedra, corners with twelve MgMg8Ti2Sn2 cuboctahedra, edges with four equivalent SnMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra. Both Ti–Sn bond lengths are 3.03 Å. Sn is bonded to ten Mg and two equivalent Ti atoms to form SnMg10Ti2 cuboctahedra that share corners with six equivalent SnMg10Ti2 cuboctahedra, corners with twelve MgMg8Ti2Sn2 cuboctahedra, edges with four equivalent TiMg10Sn2 cuboctahedra, edges with fourteen MgMg8Ti2Sn2 cuboctahedra, faces with two equivalent TiMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Mg6AlZn by Materials Project

Mg6ZnAl 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 Zn, and two equivalent Al atoms to form distorted MgMg8Al2Zn2 cuboctahedra that share corners with six equivalent ZnMg10 cuboctahedra, corners with six equivalent AlMg10 cuboctahedra, corners with ten equivalent MgMg8Al2Zn2 cuboctahedra, edges with fourteen MgMg8Al2Zn2 cuboctahedra, faces with two equivalent ZnMg10 cuboctahedra, faces with two equivalent AlMg10 cuboctahedra, and faces with sixteen MgMg8Al2Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.14 Å. There are one shorter (3.09 Å) and one longer (3.11 Å) Mg–Zn bond lengths. There are one shorter (3.09 Å) and one longer (3.11 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Zn, and two equivalent Al atoms to form distorted MgMg8Al2Zn2 cuboctahedra that share corners with two equivalent ZnMg10 cuboctahedra, corners with two equivalent AlMg10 cuboctahedra, corners with eighteen MgMg8Al2Zn2 cuboctahedra, edges with two equivalent ZnMg10 cuboctahedra, edges with two equivalent AlMg10 cuboctahedra, edges with ten MgMg8Al2Zn2 cuboctahedra, faces with two equivalent ZnMg10 cuboctahedra, faces with two equivalent AlMg10 cuboctahedra, and faces with sixteen MgMg8Al2Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. Both Mg–Zn bond lengths are 3.06 Å. Both Mg–Al bond lengths are 3.06 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with eighteen MgMg8Al2Zn2 cuboctahedra, edges with four equivalent AlMg10 cuboctahedra, edges with fourteen MgMg8Al2Zn2 cuboctahedra, faces with two equivalent AlMg10 cuboctahedra, faces with six equivalent ZnMg10 cuboctahedra, and faces with twelve MgMg8Al2Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Al bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg8Al2Zn2 cuboctahedra, edges with four equivalent ZnMg10 cuboctahedra, edges with fourteen MgMg8Al2Zn2 cuboctahedra, faces with two equivalent ZnMg10 cuboctahedra, faces with six equivalent AlMg10 cuboctahedra, and faces with twelve MgMg8Al2Zn2 cuboctahedra. Both Mg–Zn bond lengths are 3.03 Å. Zn is bonded to ten Mg atoms to form distorted ZnMg10 cuboctahedra that share corners with four equivalent ZnMg10 cuboctahedra, corners with four equivalent AlMg10 cuboctahedra, corners with sixteen MgMg8Al2Zn2 cuboctahedra, edges with two equivalent AlMg10 cuboctahedra, edges with eight MgMg8Al2Zn2 cuboctahedra, faces with two equivalent ZnMg10 cuboctahedra, faces with two equivalent AlMg10 cuboctahedra, and faces with sixteen MgMg8Al2Zn2 cuboctahedra. Al is bonded to ten Mg atoms to form distorted AlMg10 cuboctahedra that share corners with four equivalent ZnMg10 cuboctahedra, corners with four equivalent AlMg10 cuboctahedra, corners with sixteen MgMg8Al2Zn2 cuboctahedra, edges with two equivalent ZnMg10 cuboctahedra, edges with eight MgMg8Al2Zn2 cuboctahedra, faces with two equivalent ZnMg10 cuboctahedra, faces with two equivalent AlMg10 cuboctahedra, and faces with sixteen MgMg8Al2Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on CaMg6Cr by Materials Project

CaMg6Cr is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Cr atoms to form CaMg10Cr2 cuboctahedra that share corners with six equivalent CaMg10Cr2 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.32 Å. Both Ca–Cr bond lengths are 3.20 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with four equivalent CrCa2Mg10 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.37 Å. Both Mg–Cr bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg10Cr2 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CaMg10Cr2 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with six equivalent CrCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.22 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Cr atoms to form distorted MgCa2Mg8Cr2 cuboctahedra that share corners with four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with twelve MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. There are one shorter (3.18 Å) and one longer (3.34 Å) Mg–Cr bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with four equivalent CrCa2Mg10 cuboctahedra, corners with fourteen MgCa2Mg8Cr2 cuboctahedra, edges with two equivalent CrCa2Mg10 cuboctahedra, edges with sixteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, faces with six equivalent CaMg10Cr2 cuboctahedra, and faces with twelve MgCa2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.26 Å. Cr is bonded to two equivalent Ca and ten Mg atoms to form CrCa2Mg10 cuboctahedra that share corners with six equivalent CrCa2Mg10 cuboctahedra, corners with twelve MgCa2Mg8Cr2 cuboctahedra, edges with four equivalent CaMg10Cr2 cuboctahedra, edges with fourteen MgCa2Mg8Cr2 cuboctahedra, faces with two equivalent CaMg10Cr2 cuboctahedra, faces with two equivalent CrCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Mg8Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LiMg6Si by Materials Project

LiMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Si atoms to form LiMg10Si2 cuboctahedra that share corners with four equivalent SiLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Si2 cuboctahedra, corners with eight equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent SiLi2Mg10 cuboctahedra, edges with sixteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.03–3.14 Å. Both Li–Si bond lengths are 3.12 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Si atoms to form distorted MgLi2Mg8Si2 cuboctahedra that share corners with four equivalent LiMg10Si2 cuboctahedra, corners with four equivalent SiLi2Mg10 cuboctahedra, corners with ten equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent LiMg10Si2 cuboctahedra, edges with two equivalent SiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Si atoms to form distorted MgLi2Mg8Si2 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent LiMg10Si2 cuboctahedra, edges with four equivalent SiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. Both Mg–Si bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent LiMg10Si2 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with six equivalent SiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgLi2Mg8Si2 cuboctahedra, edges with four equivalent SiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Si2 cuboctahedra, and faces with twelve MgLi2Mg8Si2 cuboctahedra. Both Mg–Si bond lengths are 3.04 Å. Si is bonded to two equivalent Li and ten Mg atoms to form SiLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Si2 cuboctahedra, corners with six equivalent SiLi2Mg10 cuboctahedra, corners with eight equivalent MgLi2Mg8Si2 cuboctahedra, edges with two equivalent LiMg10Si2 cuboctahedra, edges with sixteen MgLi2Mg8Si2 cuboctahedra, faces with two equivalent LiMg10Si2 cuboctahedra, faces with two equivalent SiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NaYMg6 by Materials Project

NaMg6Y is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Y atoms to form NaY2Mg10 cuboctahedra that share corners with six equivalent NaY2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.25–3.39 Å. Both Na–Y bond lengths are 3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. There are one shorter (3.28 Å) and one longer (3.39 Å) Mg–Y bond lengths. 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 YNa2Mg10 cuboctahedra, corners with fourteen MgNa2Y2Mg8 cuboctahedra, edges with two equivalent YNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, faces with six equivalent NaY2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.28 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Y atoms to form distorted MgNa2Y2Mg8 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with four equivalent YNa2Mg10 cuboctahedra, edges with twelve MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra. There are one shorter (3.31 Å) and three longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaY2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaY2Mg10 cuboctahedra, edges with sixteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with six equivalent YNa2Mg10 cuboctahedra, and faces with twelve MgNa2Y2Mg8 cuboctahedra. Y is bonded to two equivalent Na and ten Mg atoms to form YNa2Mg10 cuboctahedra that share corners with six equivalent YNa2Mg10 cuboctahedra, corners with twelve MgNa2Y2Mg8 cuboctahedra, edges with four equivalent NaY2Mg10 cuboctahedra, edges with fourteen MgNa2Y2Mg8 cuboctahedra, faces with two equivalent NaY2Mg10 cuboctahedra, faces with two equivalent YNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Y2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on LaHfMg6 by Materials Project

Mg6LaHf 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 La, and two equivalent Hf atoms to form distorted MgLa2Hf2Mg8 cuboctahedra that share corners with four equivalent LaHf2Mg10 cuboctahedra, corners with fourteen MgLa2Hf2Mg8 cuboctahedra, edges with two equivalent LaHf2Mg10 cuboctahedra, edges with four equivalent HfLa2Mg10 cuboctahedra, edges with twelve MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.42 Å. There are one shorter (3.23 Å) and one longer (3.40 Å) Mg–La bond lengths. Both Mg–Hf bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent LaHf2Mg10 cuboctahedra, corners with fourteen MgLa2Hf2Mg8 cuboctahedra, edges with two equivalent LaHf2Mg10 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with six equivalent HfLa2Mg10 cuboctahedra, and faces with twelve MgLa2Hf2Mg8 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–La bond lengths are 3.32 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Hf atoms to form distorted MgLa2Hf2Mg8 cuboctahedra that share corners with four equivalent HfLa2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfLa2Mg10 cuboctahedra, edges with four equivalent LaHf2Mg10 cuboctahedra, edges with twelve MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.40 Å. Both Mg–La bond lengths are 3.28 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfLa2Mg10 cuboctahedra, corners with fourteen MgHf2Mg10 cuboctahedra, edges with two equivalent HfLa2Mg10 cuboctahedra, edges with sixteen MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, faces with six equivalent LaHf2Mg10 cuboctahedra, and faces with twelve MgLa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.32 Å. La is bonded to ten Mg and two equivalent Hf atoms to form LaHf2Mg10 cuboctahedra that share corners with six equivalent LaHf2Mg10 cuboctahedra, corners with twelve MgLa2Hf2Mg8 cuboctahedra, edges with four equivalent HfLa2Mg10 cuboctahedra, edges with fourteen MgLa2Hf2Mg8 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra. Both La–Hf bond lengths are 3.21 Å. Hf is bonded to ten Mg and two equivalent La atoms to form HfLa2Mg10 cuboctahedra that share corners with six equivalent HfLa2Mg10 cuboctahedra, corners with twelve MgHf2Mg10 cuboctahedra, edges with four equivalent LaHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent LaHf2Mg10 cuboctahedra, faces with two equivalent HfLa2Mg10 cuboctahedra, and faces with sixteen MgLa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗