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Materials Data on Ba4Re2NiO12 by Materials Project

Ba4Re2NiO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–O bond distances ranging from 2.91–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ReO6 octahedra, and faces with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with four ReO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent NiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.84 Å) and three longer (1.97 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one NiO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Re–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.07 Å) and three longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Re7+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Re7+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi6Ge by Materials Project

Ni6GaGe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Ge atoms to form NiGa2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiGa2Ni8Ge2 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGaNi6 by Materials Project

TiNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. There are eight shorter (2.53 Å) and four longer (2.54 Å) Ti–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent TiNi12 cuboctahedra, edges with sixteen equivalent NiTi2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiTi2Ga2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the third Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Ga atoms to form distorted NiTi2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiTi2Ga2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrUAl6 by Materials Project

UZrAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form UAl12 cuboctahedra that share corners with four equivalent UAl12 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with twenty-four AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with twelve AlU4Al8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.96 Å) U–Al bond lengths. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent UAl12 cuboctahedra, edges with twenty-four AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Zr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U and eight equivalent Al atoms to form AlU4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent UAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to two equivalent U, two equivalent Zr, and eight Al atoms to form AlZr2U2Al8 cuboctahedra that share corners with twelve equivalent AlZr2U2Al8 cuboctahedra, edges with four equivalent UAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4UAl2(SiO5)3 by Materials Project

Ca4UAl2(SiO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with three equivalent UO12 cuboctahedra, faces with four equivalent AlO6 octahedra, and faces with four SiO6 octahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with three equivalent UO12 cuboctahedra, corners with nine CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with seven SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.57–2.62 Å. U4+ is bonded to twelve O2- atoms to form UO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six equivalent UO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with two equivalent SiO6 octahedra, and faces with six equivalent AlO6 octahedra. There are six shorter (2.56 Å) and six longer (2.59 Å) U–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent SiO6 octahedra, faces with three equivalent UO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.85 Å) and three longer (1.88 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with three equivalent SiO6 octahedra, a faceface with one UO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.78 Å) and three longer (1.82 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent U4+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ca2+, one U4+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaTiAl6 by Materials Project

TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Bi by Materials Project

Mg14CeBi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Ce bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with sixteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.35 Å. Both Mg–Bi bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.29 Å. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are four shorter (3.28 Å) and two longer (3.30 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Bi2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six equivalent Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve equivalent CoV3Co9 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. In the second V site, V is bonded to six equivalent V and six Co atoms to form VV6Co6 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with eleven CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co13 cuboctahedra. All V–V bond lengths are 2.53 Å. All V–Co bond lengths are 2.57 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with twelve CoV3Co9 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with twelve CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent VV6Co6 cuboctahedra, corners with six equivalent CoCo12 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with eighteen CoV3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent V and nine Co atoms to form CoV3Co9 cuboctahedra that share corners with seventeen CoV3Co13 cuboctahedra, edges with six equivalent VV6Co6 cuboctahedra, edges with sixteen CoV3Co13 cuboctahedra, faces with six equivalent VV6Co6 cuboctahedra, and faces with fifteen CoV3Co9 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with sixteen CoV3Co9 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with eighteen CoV3Co9 cuboctahedra, and faces with thirty-four CoV3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å. In the fifth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six VV6Co6 cuboctahedra, corners with eleven CoCo12 cuboctahedra, edges with six VV6Co6 cuboctahedra, edges with sixteen CoV3Co9 cuboctahedra, and faces with twenty-one CoV3Co9 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to three equivalent V and thirteen Co atoms to form CoV3Co13 cuboctahedra that share corners with five equivalent VV6Co6 cuboctahedra, corners with seventeen CoV3Co9 cuboctahedra, edges with four equivalent VV6Co6 cuboctahedra, edges with twenty CoV3Co9 cuboctahedra, faces with nine equivalent VV6Co6 cuboctahedra, and faces with twenty-five CoCo12 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.53–5.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Te2Pb6WO18 by Materials Project

Mg3WPb6Te2O18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bond lengths are 2.86 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TeO6 octahedra, faces with three equivalent WO6 octahedra, and faces with four equivalent MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are three shorter (2.85 Å) and nine longer (2.86 Å) Pb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiNi6Ge by Materials Project

Ni6GeSi is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ge bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiSi2Ni8Ge2 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ge, and two equivalent Si atoms to form NiSi2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiSi2Ni8Ge2 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ge bond lengths are 2.53 Å. Both Ni–Si bond lengths are 2.46 Å. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4SmMn5O15 by Materials Project

SmLa4Mn5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with two equivalent SmO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.78 Å. There are two inequivalent La3+ sites. In the first 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 two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are seven shorter (2.78 Å) and five longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one SmO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.96 Å) and five longer (1.97 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four equivalent SmO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Mn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoNi5 by Materials Project

Y2CoNi5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.95 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Co and fifteen Ni atoms. All Y–Co bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y and nine Ni atoms to form distorted CoY3Ni9 cuboctahedra that share corners with three equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with six equivalent CoY3Ni9 cuboctahedra, a faceface with one CoY6Ni6 cuboctahedra, and faces with twenty-one NiY5Co2Ni5 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.44–2.87 Å. In the second Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with fifteen NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, a faceface with one CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with three equivalent CoY3Ni9 cuboctahedra, corners with twelve NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, and faces with nineteen NiY5CoNi6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Co–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5CoNi6 cuboctahedra, edges with eight NiY5CoNi6 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5CoNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Y, three equivalent Co, and six Ni atoms to form distorted NiY3Co3Ni6 cuboctahedra that share corners with six CoY3Ni9 cuboctahedra, corners with twelve NiY5Co2Ni5 cuboctahedra, edges with six equivalent NiY3Co3Ni6 cuboctahedra, faces with four CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the sixth Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5Co2Ni5 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6ZnCu by Materials Project

La6CuZn is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to eight equivalent La and four equivalent Cu atoms to form distorted LaLa8Cu4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.48 Å. All La–Cu bond lengths are 3.50 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent CuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.51 Å. All La–Zn bond lengths are 3.50 Å. In the third La site, La is bonded to eight La, two equivalent Cu, and two equivalent Zn atoms to form distorted LaLa8Zn2Cu2 cuboctahedra that share corners with twelve equivalent LaLa8Zn2Cu2 cuboctahedra, edges with four equivalent CuLa12 cuboctahedra, edges with four equivalent ZnLa12 cuboctahedra, edges with sixteen LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.50 Å. Both La–Cu bond lengths are 3.48 Å. Both La–Zn bond lengths are 3.51 Å. Cu is bonded to twelve La atoms to form CuLa12 cuboctahedra that share corners with four equivalent CuLa12 cuboctahedra, corners with eight equivalent ZnLa12 cuboctahedra, edges with twenty-four LaLa8Zn4 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with twelve LaLa8Cu4 cuboctahedra. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, corners with eight equivalent CuLa12 cuboctahedra, edges with twenty-four LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with twelve LaLa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi3 by Materials Project

Ni3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six equivalent Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve equivalent NiV3Ni9 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with eleven NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni13 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with twelve NiV3Ni9 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with eighteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with seventeen NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni13 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with sixteen NiV3Ni9 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with thirty-four NiV3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with eleven NiNi12 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, and faces with twenty-one NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the sixth Ni site, Ni is bonded to three equivalent V and thirteen Ni atoms to form NiV3Ni13 cuboctahedra that share corners with five equivalent VV6Ni6 cuboctahedra, corners with seventeen NiV3Ni9 cuboctahedra, edges with four equivalent VV6Ni6 cuboctahedra, edges with twenty NiV3Ni9 cuboctahedra, faces with nine equivalent VV6Ni6 cuboctahedra, and faces with twenty-five NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoNi6 by Materials Project

CoNi6Al is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co is bonded to twelve Ni atoms to form CoNi12 cuboctahedra that share corners with four equivalent CoNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent CoNi12 cuboctahedra, and faces with twelve NiCo4Ni8 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.49 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent CoNi12 cuboctahedra, edges with sixteen equivalent NiAl2Co2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent Co and eight equivalent Ni atoms to form NiCo4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Co2Ni8 cuboctahedra, faces with four equivalent CoNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Co, eight Ni, and two equivalent Al atoms to form NiAl2Co2Ni8 cuboctahedra that share corners with twelve equivalent NiAl2Co2Ni8 cuboctahedra, edges with four equivalent CoNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent CoNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent CoNi12 cuboctahedra, edges with twenty-four NiCo4Ni8 cuboctahedra, faces with two equivalent CoNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiPt6 by Materials Project

FePt6Ni is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe3+ is bonded to twelve Pt+0.83- atoms to form FePt12 cuboctahedra that share corners with four equivalent FePt12 cuboctahedra, corners with eight equivalent NiPt12 cuboctahedra, edges with twenty-four PtNi4Pt8 cuboctahedra, faces with two equivalent NiPt12 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with twelve PtFe4Pt8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pt bond lengths. There are three inequivalent Pt+0.83- sites. In the first Pt+0.83- site, Pt+0.83- is bonded to four equivalent Fe3+ and eight equivalent Pt+0.83- atoms to form PtFe4Pt8 cuboctahedra that share corners with twelve PtFe4Pt8 cuboctahedra, edges with eight equivalent NiPt12 cuboctahedra, edges with sixteen equivalent PtFe2Ni2Pt8 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the second Pt+0.83- site, Pt+0.83- is bonded to eight equivalent Pt+0.83- and four equivalent Ni2+ atoms to form PtNi4Pt8 cuboctahedra that share corners with twelve PtFe4Pt8 cuboctahedra, edges with eight equivalent FePt12 cuboctahedra, edges with sixteen equivalent PtFe2Ni2Pt8 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. All Pt–Ni bond lengths are 2.77 Å. In the third Pt+0.83- site, Pt+0.83- is bonded to two equivalent Fe3+, eight Pt+0.83-, and two equivalent Ni2+ atoms to form distorted PtFe2Ni2Pt8 cuboctahedra that share corners with twelve equivalent PtFe2Ni2Pt8 cuboctahedra, edges with four equivalent FePt12 cuboctahedra, edges with four equivalent NiPt12 cuboctahedra, edges with sixteen PtFe4Pt8 cuboctahedra, faces with two equivalent FePt12 cuboctahedra, faces with two equivalent NiPt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. Both Pt–Ni bond lengths are 2.77 Å. Ni2+ is bonded to twelve Pt+0.83- atoms to form NiPt12 cuboctahedra that share corners with four equivalent NiPt12 cuboctahedra, corners with eight equivalent FePt12 cuboctahedra, edges with twenty-four PtFe4Pt8 cuboctahedra, faces with two equivalent FePt12 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with twelve PtNi4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi6Pd by Materials Project

PdNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Ni atoms to form PdNi12 cuboctahedra that share corners with four equivalent PdNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent PdNi12 cuboctahedra, and faces with twelve NiNi8Pd4 cuboctahedra. There are four shorter (2.54 Å) and eight longer (2.60 Å) Pd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent PdNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pd2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Pd and eight equivalent Ni atoms to form distorted NiNi8Pd4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pd2 cuboctahedra, faces with four equivalent PdNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the third Ni site, Ni is bonded to two equivalent Pd, eight Ni, and two equivalent Al atoms to form distorted NiAl2Ni8Pd2 cuboctahedra that share corners with twelve equivalent NiAl2Ni8Pd2 cuboctahedra, edges with four equivalent PdNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent PdNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.50 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent PdNi12 cuboctahedra, edges with twenty-four NiNi8Pd4 cuboctahedra, faces with two equivalent PdNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaZr5O15 by Materials Project

Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one CaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are eleven shorter (2.99 Å) and one longer (3.01 Å) Ba–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.97–2.99 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.11 Å) and two longer (2.12 Å) Zr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Ca2+, and two equivalent Zr4+ atoms.

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