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DOE OSTI2020

Materials Data on Al4Ni15Sb by Materials Project

Ni15Al4Sb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sb atoms to form NiNi8Sb4 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. All Ni–Sb bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.53 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiNi8Sb4 cuboctahedra, a faceface with one SbNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Sb2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with twelve NiNi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg by Materials Project

MgTm5 is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve TmTm10Mg2 cuboctahedra, and faces with twenty TmTm10Mg2 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.49 Å) Mg–Tm bond lengths. There are twelve inequivalent Tm sites. In the first Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the fourth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.49 Å. In the fifth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are two shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the sixth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the seventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.43 Å) Tm–Tm bond lengths. In the eighth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. There are two shorter (3.43 Å) and three longer (3.49 Å) Tm–Tm bond lengths. In the ninth Tm site, Tm is bonded to three equivalent Mg and nine Tm atoms to form TmTm9Mg3 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve TmTm9Mg3 cuboctahedra, edges with eighteen TmTm10Mg2 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. All Tm–Mg bond lengths are 3.49 Å. Both Tm–Tm bond lengths are 3.38 Å. In the tenth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the eleventh Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm9Mg3 cuboctahedra. Both Tm–Mg bond lengths are 3.40 Å. There are a spread of Tm–Tm bond distances ranging from 3.38–3.52 Å. In the twelfth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm10Mg2 cuboctahedra, edges with four equivalent MgTm12 cuboctahedra, edges with fourteen TmTm9Mg3 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen TmTm10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149Cl by Materials Project

(Mg)298Cl2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one Mg framework. In the Mg framework, there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are three shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are five shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.19 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg14 by Materials Project

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.22–3.31 Å. Both Ca–Ce bond lengths are 3.34 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.27 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the sixth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the eighth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, faces with three equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, faces with three equivalent CaCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are two shorter (3.25 Å) and one longer (3.26 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.24 Å. In the tenth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCaCeMg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.28 Å. There are a spread of Mg–Mg bond distances ranging from 3.21–3.24 Å. The Mg–Ce bond length is 3.27 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Mg149H by Materials Project

(Mg)298H2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one hydrogen molecule and one Mg framework. In the Mg framework, there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are seven shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and four longer (3.20 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.22 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.20 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are eight shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are five shorter (3.19 Å) and one longer (3.20 Å) Mg–Mg bond lengths. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are three shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are two shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are one shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ba3NaRu2O9 by Materials Project

Ba3Ru2NaO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.27 Å) and two longer (2.28 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are four shorter (2.24 Å) and two longer (2.33 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.24 Å) and two longer (2.32 Å) Na–O bond lengths. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Ba–O bond distances ranging from 2.86–3.23 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ba–O bond distances ranging from 2.91–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NaO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.91–3.11 Å. There are three inequivalent Ru+5.50+ sites. In the first Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ru–O bond distances ranging from 1.86–2.08 Å. In the second Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There is three shorter (1.90 Å) and three longer (2.07 Å) Ru–O bond length. In the third Ru+5.50+ site, Ru+5.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.50+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ru+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ru+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Bi by Materials Project

Mn3Bi is Uranium Silicide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the second Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.84–2.94 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the fifth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are a spread of Mn–Mn bond distances ranging from 2.92–2.94 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) Mn–Bi bond lengths. In the sixth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.82–2.92 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the seventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.95 Å. There are one shorter (2.92 Å) and three longer (2.93 Å) Mn–Bi bond lengths. In the eighth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the ninth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.83–2.93 Å. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the tenth Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the eleventh Mn site, Mn is bonded to eight Mn and four Bi atoms to form distorted MnMn8Bi4 cuboctahedra that share corners with twelve MnMn8Bi4 cuboctahedra, edges with eight MnMn8Bi4 cuboctahedra, edges with eight BiMn12 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with ten MnMn8Bi4 cuboctahedra. There are a spread of Mn–Bi bond distances ranging from 2.92–2.94 Å. In the twelfth Mn site, Mn is bonded in a distorted square co-planar geometry to eight Mn and four Bi atoms. There are one shorter (2.83 Å) and three longer (2.84 Å) Mn–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the second Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the third Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra. In the fourth Bi site, Bi is bonded to twelve Mn atoms to form BiMn12 cuboctahedra that share corners with four equivalent BiMn12 cuboctahedra, edges with eight BiMn12 cuboctahedra, edges with sixteen MnMn8Bi4 cuboctahedra, faces with four BiMn12 cuboctahedra, and faces with eight MnMn8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li27As10 by Materials Project

Li27As10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–As bond distances ranging from 2.60–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.70- atoms. There are a spread of Li–As bond distances ranging from 2.86–3.14 Å. In the third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.85–3.12 Å. In the fifth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.58–2.72 Å. In the seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–As bond distances ranging from 2.64–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.60–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.91–3.12 Å. In the twelfth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the thirteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Li–As bond distances ranging from 2.68–2.72 Å. In the fourteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.57–2.73 Å. In the fifteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–As bond distances ranging from 2.58–2.67 Å. In the sixteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–As bond distances ranging from 2.61–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.98–3.09 Å. In the eighteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are one shorter (2.66 Å) and three longer (2.71 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.62–2.70 Å. In the twentieth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with six LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.92–3.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–As bond distances ranging from 2.58–2.73 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the twenty-third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are two shorter (2.60 Å) and two longer (2.67 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with two equivalent LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with eight LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–As bond distances ranging from 2.84–3.10 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with six LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.97–3.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.60–2.73 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. There are ten inequivalent As+2.70- sites. In the first As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the third As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fourth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fifth As+2.70- site, As+2.70- is bonded in a 9-coordinate geometry to thirteen Li1+ atoms. In the sixth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the seventh As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the eighth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms. In the ninth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the tenth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4NdNb2Al3O15 by Materials Project

Sr4NdNb2Al3O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.78 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four NbO6 octahedra, and faces with four AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four AlO6 octahedra. There are six shorter (2.76 Å) and six longer (2.77 Å) Sr–O bond lengths. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent NdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent NdO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven AlO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.83 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra, a faceface with one NdO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six AlO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent AlO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.92 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.91 Å. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Al–O bond lengths are 1.94 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Nb5+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Nd3+, one Nb5+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMn2O6 by Materials Project

SrLaMn2O6 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–2.99 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.99 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.55–3.00 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.89 Å. There are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.95 Å) and four longer (1.97 Å) Mn–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.66 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six NiHf4Ni8 cuboctahedra, corners with nine equivalent HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Hf bond length is 2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are one shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the seventh Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the eighth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and one longer (2.64 Å) Ni–Hf bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the ninth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are three shorter (2.58 Å) and two longer (2.63 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCr2(FeO4)6 by Materials Project

SmLa7Cr2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. All Sm–O bond lengths are 2.78 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are two shorter (2.78 Å) and ten longer (2.79 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six FeO6 octahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) La–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CrO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmMn2(FeO4)6 by Materials Project

SmLa7Mn2(FeO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.81 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.82 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.74–2.84 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.92 Å) and five longer (1.93 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.00 Å) and two longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Mn3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Mn3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmCo6(CuO12)2 by Materials Project

SmLa7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.66–2.69 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.74 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.73 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.71 Å) La–O bond lengths. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.88 Å) and four longer (1.94 Å) Co–O bond length. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.93–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.33+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.33+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Co+3.33+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Co+3.33+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6FeSn by Materials Project

Mg6FeSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are two shorter (3.06 Å) and four longer (3.08 Å) Mg–Mg bond lengths. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Fe2 cuboctahedra, edges with eight MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.29 Å. Both Mg–Fe bond lengths are 3.01 Å. Both Mg–Sn bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with twelve MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Fe2 cuboctahedra, and faces with ten MgMg8Fe2Sn2 cuboctahedra. There are one shorter (3.00 Å) and two longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.02 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to ten Mg and two equivalent Sn atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–Sn bond lengths are 3.07 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Fe2 cuboctahedra, corners with ten MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.13 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Sn atoms to form distorted MgMg8Fe2Sn2 cuboctahedra that share corners with fourteen MgMg8Fe2Sn2 cuboctahedra, edges with four equivalent FeMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Fe2 cuboctahedra, edges with eight MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra. There are one shorter (2.94 Å) and one longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.01 Å. Both Mg–Sn bond lengths are 3.10 Å. Fe is bonded to ten Mg and two equivalent Sn atoms to form FeMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Sn2 cuboctahedra, corners with eight MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent SnMg10Fe2 cuboctahedra, edges with sixteen MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with ten MgMg8Fe2Sn2 cuboctahedra. Both Fe–Sn bond lengths are 3.11 Å. Sn is bonded to ten Mg and two equivalent Fe atoms to form SnMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Fe2 cuboctahedra, corners with eight MgMg8Fe2Sn2 cuboctahedra, edges with two equivalent FeMg10Sn2 cuboctahedra, edges with twelve MgMg8Fe2Sn2 cuboctahedra, faces with two equivalent FeMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Fe2 cuboctahedra, and faces with fourteen MgMg8Fe2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NaMg6Sn by Materials Project

NaMg6Sn 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 Sn atoms to form NaMg10Sn2 cuboctahedra that share corners with six equivalent NaMg10Sn2 cuboctahedra, corners with twelve MgNa2Mg8Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.22–3.26 Å. Both Na–Sn bond lengths are 3.21 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. Both Mg–Na bond lengths are 3.22 Å. There are a spread of Mg–Mg bond distances ranging from 3.19–3.31 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.31 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent SnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent SnNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Sn2 cuboctahedra, and faces with twelve MgNa2Mg8Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. Both Mg–Sn bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Sn bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with sixteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with six equivalent SnNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg8Sn2 cuboctahedra. The Mg–Mg bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Sn atoms to form distorted MgNa2Mg8Sn2 cuboctahedra that share corners with four equivalent NaMg10Sn2 cuboctahedra, corners with fourteen MgNa2Mg8Sn2 cuboctahedra, edges with two equivalent NaMg10Sn2 cuboctahedra, edges with four equivalent SnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. Both Mg–Sn bond lengths are 3.21 Å. Sn is bonded to two equivalent Na and ten Mg atoms to form SnNa2Mg10 cuboctahedra that share corners with six equivalent SnNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Sn2 cuboctahedra, edges with four equivalent NaMg10Sn2 cuboctahedra, edges with fourteen MgNa2Mg8Sn2 cuboctahedra, faces with two equivalent NaMg10Sn2 cuboctahedra, faces with two equivalent SnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Mg6MnSb by Materials Project

Mg6MnSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.15 Å. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Mn bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with four equivalent SbMg10Mn2 cuboctahedra, corners with ten MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are two shorter (3.14 Å) and four longer (3.15 Å) Mg–Mg bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Mn bond lengths. There are one shorter (3.10 Å) and one longer (3.12 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with ten MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. Both Mg–Mn bond lengths are 3.12 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with six equivalent SbMg10Mn2 cuboctahedra, and faces with twelve MgMg8Mn2Sb2 cuboctahedra. There are one shorter (3.05 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with fourteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, faces with six equivalent MnMg10Sb2 cuboctahedra, and faces with twelve MgMg8Mn2Sb2 cuboctahedra. The Mg–Mg bond length is 3.15 Å. Both Mg–Sb bond lengths are 3.15 Å. In the sixth Mg site, Mg is bonded to eight Mg, two equivalent Mn, and two equivalent Sb atoms to form distorted MgMg8Mn2Sb2 cuboctahedra that share corners with eighteen MgMg8Mn2Sb2 cuboctahedra, edges with four equivalent MnMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Mn2 cuboctahedra, edges with ten MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.20 Å. Both Mg–Mn bond lengths are 3.12 Å. Both Mg–Sb bond lengths are 3.17 Å. Mn is bonded to ten Mg and two equivalent Sb atoms to form MnMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Mn2 cuboctahedra, corners with six equivalent MnMg10Sb2 cuboctahedra, corners with eight MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent SbMg10Mn2 cuboctahedra, edges with sixteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra. Both Mn–Sb bond lengths are 3.10 Å. Sb is bonded to ten Mg and two equivalent Mn atoms to form SbMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Sb2 cuboctahedra, corners with six equivalent SbMg10Mn2 cuboctahedra, corners with eight MgMg8Mn2Sb2 cuboctahedra, edges with two equivalent MnMg10Sb2 cuboctahedra, edges with sixteen MgMg8Mn2Sb2 cuboctahedra, faces with two equivalent MnMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Mn2 cuboctahedra, and faces with sixteen MgMg8Mn2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NaMg6Zn by Materials Project

NaMg6Zn 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 Zn atoms to form NaMg10Zn2 cuboctahedra that share corners with six equivalent NaMg10Zn2 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.12–3.22 Å. Both Na–Zn bond lengths are 3.16 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, faces with six equivalent NaMg10Zn2 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with sixteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with six equivalent ZnNa2Mg10 cuboctahedra, and faces with twelve MgNa2Mg8Zn2 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent ZnNa2Mg10 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent ZnNa2Mg10 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Zn bond lengths. In the sixth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zn atoms to form distorted MgNa2Mg8Zn2 cuboctahedra that share corners with four equivalent NaMg10Zn2 cuboctahedra, corners with fourteen MgNa2Mg8Zn2 cuboctahedra, edges with two equivalent NaMg10Zn2 cuboctahedra, edges with four equivalent ZnNa2Mg10 cuboctahedra, edges with twelve MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. Both Mg–Zn bond lengths are 3.15 Å. Zn is bonded to two equivalent Na and ten Mg atoms to form ZnNa2Mg10 cuboctahedra that share corners with six equivalent ZnNa2Mg10 cuboctahedra, corners with twelve MgNa2Mg8Zn2 cuboctahedra, edges with four equivalent NaMg10Zn2 cuboctahedra, edges with fourteen MgNa2Mg8Zn2 cuboctahedra, faces with two equivalent NaMg10Zn2 cuboctahedra, faces with two equivalent ZnNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Mg8Zn2 cuboctahedra.

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