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DOE OSTI2020

Materials Data on ZrTi2Al by Materials Project

Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr is bonded to two equivalent Zr, six Ti, and four Al atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with four equivalent AlZr4Ti8 cuboctahedra, corners with ten equivalent ZrZr2Ti6Al4 cuboctahedra, edges with two equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.98 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 2.93–3.00 Å. There are a spread of Zr–Al bond distances ranging from 2.95–2.97 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with six equivalent TiZr4Ti4Al4 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent TiZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Zr, six Ti, and four Al atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight TiZr4Ti4Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, faces with eight equivalent ZrZr2Ti6Al4 cuboctahedra, and faces with eight TiZr4Ti4Al4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.83–3.10 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.05 Å. In the third Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent TiZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with six equivalent AlZr4Ti8 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with fourteen TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra. In the second Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with six equivalent AlZr4Ti8 cuboctahedra, corners with twelve TiZr2Ti6Al4 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiLaTi3O9 by Materials Project

LiSrLaTi3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent LaO12 cuboctahedra, corners with six equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.85 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, corners with three equivalent LaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are nine shorter (2.77 Å) and three longer (2.79 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, corners with three equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LiO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.93 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.94 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Sr2+, two equivalent La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, one Sr2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Sr2+, one La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3La5Ti8O24 by Materials Project

Li3La5Ti8O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.86 Å. In the second Li1+ site, Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with two equivalent LiO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with three LiO12 cuboctahedra, faces with three LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.77–2.87 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LiO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two LiO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five LaO12 cuboctahedra, corners with seven LiO12 cuboctahedra, a faceface with one LiO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LiO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four LiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.69–2.80 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three LiO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with three LiO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two La3+, and two Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Li1+, one La3+, and two Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two La3+, and two equivalent Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Li1+, two equivalent La3+, and two equivalent Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three La3+, and two equivalent Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi6Mo by Materials Project

TaMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.55–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.55–2.61 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are two shorter (2.56 Å) and six longer (2.60 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiTa2Ni8Mo2 cuboctahedra, edges with eighteen NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.59 Å. In the fourth Ni site, Ni is bonded to two equivalent Ta, two equivalent Mo, and eight Ni atoms to form distorted NiTa2Ni8Mo2 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa2Ni8Mo2 cuboctahedra, edges with two equivalent TaNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiTa2Ni8Mo2 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiTa2Ni8Mo2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.60 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(InSn)3 by Materials Project

Tb2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded to six In and six Sn atoms to form TbIn6Sn6 cuboctahedra that share corners with twelve equivalent TbIn6Sn6 cuboctahedra, edges with twelve InTb4In2Sn6 cuboctahedra, edges with twelve SnTb4In4Sn4 cuboctahedra, faces with six equivalent TbIn6Sn6 cuboctahedra, faces with six InTb4In2Sn6 cuboctahedra, and faces with six SnTb4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.35 Å) Tb–In bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.27–3.34 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tb, two equivalent In, and six Sn atoms to form distorted InTb4In2Sn6 cuboctahedra that share corners with twelve equivalent InTb4In2Sn6 cuboctahedra, edges with four equivalent InTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with twelve SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In4Sn4 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are a spread of In–Sn bond distances ranging from 3.31–3.33 Å. In the second In site, In is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted InTb4In4Sn4 cuboctahedra that share corners with four equivalent InTb4In4Sn4 cuboctahedra, corners with eight equivalent SnTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In4Sn4 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted SnTb4In4Sn4 cuboctahedra that share corners with four equivalent SnTb4In4Sn4 cuboctahedra, corners with eight equivalent InTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In8 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six InTb4In2Sn6 cuboctahedra, and faces with eight SnTb4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Tb and eight In atoms to form SnTb4In8 cuboctahedra that share corners with twelve SnTb4In8 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In8 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted SnTb4In4Sn4 cuboctahedra that share corners with twelve SnTb4In8 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with sixteen InTb4In2Sn6 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with four equivalent InTb4In2Sn6 cuboctahedra, and faces with ten SnTb4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag6SnSb by Materials Project

Ag6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag, two equivalent Sn, and two equivalent Sb atoms to form AgAg8Sn2Sb2 cuboctahedra that share corners with four equivalent SbAg12 cuboctahedra, corners with fourteen AgAg8Sn2Sb2 cuboctahedra, edges with two equivalent SbAg12 cuboctahedra, edges with four equivalent SnAg12 cuboctahedra, edges with twelve AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SnAg12 cuboctahedra, faces with two equivalent SbAg12 cuboctahedra, and faces with sixteen AgAg8Sn2Sb2 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.96–3.09 Å. Both Ag–Sn bond lengths are 3.02 Å. There are one shorter (3.02 Å) and one longer (3.09 Å) Ag–Sb bond lengths. In the second Ag site, Ag is bonded to eight Ag, two equivalent Sn, and two equivalent Sb atoms to form AgAg8Sn2Sb2 cuboctahedra that share corners with four equivalent SnAg12 cuboctahedra, corners with fourteen AgAg8Sn2Sb2 cuboctahedra, edges with two equivalent SnAg12 cuboctahedra, edges with four equivalent SbAg12 cuboctahedra, edges with twelve AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SnAg12 cuboctahedra, faces with two equivalent SbAg12 cuboctahedra, and faces with sixteen AgAg8Sn2Sb2 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 3.00–3.12 Å. There are one shorter (3.01 Å) and one longer (3.08 Å) Ag–Sn bond lengths. Both Ag–Sb bond lengths are 3.03 Å. In the third Ag site, Ag is bonded to eight Ag, two equivalent Sn, and two equivalent Sb atoms to form AgAg8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnAg12 cuboctahedra, corners with ten AgAg8Sn2Sb2 cuboctahedra, edges with eighteen AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SnAg12 cuboctahedra, faces with four equivalent SbAg12 cuboctahedra, and faces with fourteen AgAg8Sn2Sb2 cuboctahedra. Both Ag–Sn bond lengths are 3.07 Å. Both Ag–Sb bond lengths are 3.02 Å. In the fourth Ag site, Ag is bonded to eight Ag, two equivalent Sn, and two equivalent Sb atoms to form AgAg8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbAg12 cuboctahedra, corners with ten AgAg8Sn2Sb2 cuboctahedra, edges with eighteen AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SbAg12 cuboctahedra, faces with four equivalent SnAg12 cuboctahedra, and faces with fourteen AgAg8Sn2Sb2 cuboctahedra. Both Ag–Sn bond lengths are 3.01 Å. Both Ag–Sb bond lengths are 3.07 Å. Sn is bonded to twelve Ag atoms to form SnAg12 cuboctahedra that share corners with two equivalent SnAg12 cuboctahedra, corners with sixteen AgAg8Sn2Sb2 cuboctahedra, edges with two equivalent SnAg12 cuboctahedra, edges with four equivalent SbAg12 cuboctahedra, edges with twelve AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SnAg12 cuboctahedra, faces with four equivalent SbAg12 cuboctahedra, and faces with fourteen AgAg8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ag atoms to form SbAg12 cuboctahedra that share corners with two equivalent SbAg12 cuboctahedra, corners with sixteen AgAg8Sn2Sb2 cuboctahedra, edges with two equivalent SbAg12 cuboctahedra, edges with four equivalent SnAg12 cuboctahedra, edges with twelve AgAg8Sn2Sb2 cuboctahedra, faces with two equivalent SbAg12 cuboctahedra, faces with four equivalent SnAg12 cuboctahedra, and faces with fourteen AgAg8Sn2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Zn2Sb9)2 by Materials Project

Ca21Zn4Sb18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with two ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Ca–Sb bond distances ranging from 3.05–3.36 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with two ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with three CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.87 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form CaSb6 octahedra that share corners with ten CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with four CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Ca–Sb bond distances ranging from 3.12–3.38 Å. In the sixth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with four CaSb7 pentagonal bipyramids, a cornercorner with one ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with two CaSb6 octahedra, a faceface with one CaSb7 pentagonal bipyramid, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–75°. There are a spread of Ca–Sb bond distances ranging from 3.08–3.64 Å. In the seventh Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with four ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with three CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–71°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with three ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ca–Sb bond distances ranging from 3.11–3.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six Sb+2.78- atoms to form distorted CaSb6 octahedra that share corners with nine CaSb6 octahedra, corners with three CaSb7 pentagonal bipyramids, a cornercorner with one ZnSb4 tetrahedra, edges with three CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, faces with four CaSb6 octahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–75°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.40 Å. In the tenth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with twelve CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, faces with six CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–Sb bond distances ranging from 3.28–3.59 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form CaSb7 pentagonal bipyramids that share corners with ten CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, an edgeedge with one ZnSb4 tetrahedra, faces with six CaSb6 octahedra, and faces with two equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ca–Sb bond distances ranging from 3.31–3.61 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven Sb+2.78- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, corners with two equivalent ZnSb4 tetrahedra, edges with two CaSb7 pentagonal bipyramids, an edgeedge with one ZnSb4 tetrahedra, and faces with eight CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Ca–Sb bond distances ranging from 3.06–3.73 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, a cornercorner with one ZnSb4 tetrahedra, edges with five CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, and faces with two CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.86 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, a cornercorner with one CaSb7 pentagonal bipyramid, corners with two equivalent ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–96°. There are a spread of Zn–Sb bond distances ranging from 2.74–2.79 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb+2.78- atoms to form ZnSb4 tetrahedra that share corners with eight CaSb6 octahedra, corners with two CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, an edgeedge with one CaSb7 pentagonal bipyramid, an edgeedge with one ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are two shorter (2.79 Å) and two longer (2.81 Å) Zn–Sb bond lengths. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Zn2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.89 Å. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to five Ca2+, one Zn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Ca2+ and one Zn2+ atom. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Ca2+ and three Zn2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Ca2+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlSn)3 by Materials Project

La2(TlSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Sn atoms to form LaTl6Sn6 cuboctahedra that share corners with twelve equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, edges with twelve SnLa4Tl6Sn2 cuboctahedra, faces with six equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with six SnLa4Tl6Sn2 cuboctahedra. There are a spread of La–Tl bond distances ranging from 3.38–3.49 Å. There are two shorter (3.38 Å) and four longer (3.45 Å) La–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with four equivalent TlLa4Tl4Sn4 cuboctahedra, corners with eight equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Sn8 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six SnLa4Tl6Sn2 cuboctahedra, and faces with eight TlLa4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. All Tl–Sn bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Sn atoms to form TlLa4Sn8 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Sn8 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.45 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with sixteen SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with four equivalent SnLa4Tl6Sn2 cuboctahedra, and faces with ten TlLa4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, six Tl, and two equivalent Sn atoms to form distorted SnLa4Tl6Sn2 cuboctahedra that share corners with twelve equivalent SnLa4Tl6Sn2 cuboctahedra, edges with four equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted SnLa4Tl4Sn4 cuboctahedra that share corners with four equivalent SnLa4Tl4Sn4 cuboctahedra, corners with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(AlSn)3 by Materials Project

U2(AlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Al and six Sn atoms to form UAl6Sn6 cuboctahedra that share corners with twelve equivalent UAl6Sn6 cuboctahedra, edges with twelve AlU4Al2Sn6 cuboctahedra, edges with twelve SnU4Al4Sn4 cuboctahedra, faces with six equivalent UAl6Sn6 cuboctahedra, faces with six AlU4Al2Sn6 cuboctahedra, and faces with six SnU4Al4Sn4 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.15 Å) U–Al bond lengths. There are a spread of U–Sn bond distances ranging from 3.14–3.18 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U, two equivalent Al, and six Sn atoms to form distorted AlU4Al2Sn6 cuboctahedra that share corners with twelve equivalent AlU4Al2Sn6 cuboctahedra, edges with four equivalent AlU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with twelve SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al4Sn4 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. Both Al–Al bond lengths are 3.07 Å. There are a spread of Al–Sn bond distances ranging from 3.06–3.25 Å. In the second Al site, Al is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted AlU4Al4Sn4 cuboctahedra that share corners with four equivalent AlU4Al4Sn4 cuboctahedra, corners with eight equivalent SnU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al4Sn4 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. All Al–Sn bond lengths are 3.15 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted SnU4Al4Sn4 cuboctahedra that share corners with four equivalent SnU4Al4Sn4 cuboctahedra, corners with eight equivalent AlU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al8 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six AlU4Al2Sn6 cuboctahedra, and faces with eight SnU4Al4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Al atoms to form SnU4Al8 cuboctahedra that share corners with twelve SnU4Al8 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al8 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted SnU4Al4Sn4 cuboctahedra that share corners with twelve SnU4Al8 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with sixteen AlU4Al2Sn6 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with four equivalent AlU4Al2Sn6 cuboctahedra, and faces with ten SnU4Al4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Ni by Materials Project

LiMg6Ni is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ni atoms to form LiMg10Ni2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Ni2 cuboctahedra, edges with four equivalent NiLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.87–3.18 Å. Both Li–Ni bond lengths are 3.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.16 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Ni2 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.06 Å. Both Mg–Ni bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.27 Å. Both Mg–Ni bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Ni2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Ni2 cuboctahedra, edges with twelve MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with six equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. There are one shorter (3.01 Å) and three longer (3.04 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ni atoms to form distorted MgLi2Mg8Ni2 cuboctahedra that share corners with four equivalent NiLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Ni2 cuboctahedra, edges with two equivalent NiLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Ni2 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. There are one shorter (3.00 Å) and one longer (3.05 Å) Mg–Ni bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.96 Å. Ni is bonded to two equivalent Li and ten Mg atoms to form NiLi2Mg10 cuboctahedra that share corners with six equivalent NiLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Ni2 cuboctahedra, edges with four equivalent LiMg10Ni2 cuboctahedra, edges with six MgLi2Mg8Ni2 cuboctahedra, faces with two equivalent LiMg10Ni2 cuboctahedra, faces with two equivalent NiLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PdRh)3 by Materials Project

Zr2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Rh and six Pd atoms to form ZrPd6Rh6 cuboctahedra that share corners with twelve equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, edges with twelve PdZr4Pd2Rh6 cuboctahedra, faces with six equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with six PdZr4Pd2Rh6 cuboctahedra. There are a spread of Zr–Rh bond distances ranging from 2.80–2.84 Å. All Zr–Pd bond lengths are 2.85 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with four equivalent RhZr4Pd4Rh4 cuboctahedra, corners with eight equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd8 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six PdZr4Pd2Rh6 cuboctahedra, and faces with eight RhZr4Pd4Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. All Rh–Pd bond lengths are 2.82 Å. In the second Rh site, Rh is bonded to four equivalent Zr and eight Pd atoms to form RhZr4Pd8 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd8 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.85 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with sixteen PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with four equivalent PdZr4Pd2Rh6 cuboctahedra, and faces with ten RhZr4Pd4Rh4 cuboctahedra. All Rh–Pd bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr, six Rh, and two equivalent Pd atoms to form distorted PdZr4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdZr4Pd2Rh6 cuboctahedra, edges with four equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted PdZr4Pd4Rh4 cuboctahedra that share corners with four equivalent PdZr4Pd4Rh4 cuboctahedra, corners with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(AlGa)3 by Materials Project

Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nb is bonded to six Ga and six Al atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent NbAl6Ga6 cuboctahedra, corners with eight equivalent AlNb4Al2Ga6 cuboctahedra, edges with four equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. All Nb–Ga bond lengths are 2.90 Å. There are four shorter (2.71 Å) and two longer (2.90 Å) Nb–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with sixteen AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with four equivalent AlNb4Al2Ga6 cuboctahedra, and faces with ten GaNb4Al4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. All Ga–Al bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Al atoms to form GaNb4Al8 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.89 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent GaNb4Al4Ga4 cuboctahedra, corners with eight equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al8 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six AlNb4Al2Ga6 cuboctahedra, and faces with eight GaNb4Al4Ga4 cuboctahedra. All Ga–Al bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb, six Ga, and two equivalent Al atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent AlNb4Al2Ga6 cuboctahedra, corners with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, edges with twelve AlNb4Al2Ga6 cuboctahedra, faces with six equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with six AlNb4Al2Ga6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent AlNb4Al4Ga4 cuboctahedra, corners with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al8 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(InSn)3 by Materials Project

Th2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to six In and six Sn atoms to form ThIn6Sn6 cuboctahedra that share corners with twelve equivalent ThIn6Sn6 cuboctahedra, edges with twelve InTh4In2Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with six equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with six SnTh4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.40 Å) Th–In bond lengths. There are a spread of Th–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Th, two equivalent In, and six Sn atoms to form InTh4In2Sn6 cuboctahedra that share corners with twelve equivalent InTh4In2Sn6 cuboctahedra, edges with four equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.34–3.37 Å. In the second In site, In is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form InTh4In4Sn4 cuboctahedra that share corners with four equivalent InTh4In4Sn4 cuboctahedra, corners with eight equivalent SnTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with four equivalent SnTh4In4Sn4 cuboctahedra, corners with eight equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In8 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with eight SnTh4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent Th and eight In atoms to form SnTh4In8 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In8 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with sixteen InTh4In2Sn6 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with four equivalent InTh4In2Sn6 cuboctahedra, and faces with ten SnTh4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(PdPt)3 by Materials Project

Sn2(PtPd)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PtSn4Pd4Pt4 cuboctahedra that share corners with four equivalent PtSn4Pd4Pt4 cuboctahedra, corners with eight equivalent PdSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PtSn4Pd8 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PdSn4Pd2Pt6 cuboctahedra, and faces with eight PtSn4Pd4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–Pd bond lengths are 2.86 Å. All Pt–Sn bond lengths are 2.87 Å. In the second Pt site, Pt is bonded to eight Pd and four equivalent Sn atoms to form PtSn4Pd8 cuboctahedra that share corners with twelve PtSn4Pd8 cuboctahedra, edges with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd8 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. All Pt–Pd bond lengths are 2.87 Å. All Pt–Sn bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PtSn4Pd4Pt4 cuboctahedra that share corners with twelve PtSn4Pd8 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, edges with sixteen PdSn4Pd2Pt6 cuboctahedra, faces with four equivalent PdSn4Pd2Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, and faces with ten PtSn4Pd4Pt4 cuboctahedra. All Pt–Pd bond lengths are 2.87 Å. All Pt–Sn bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pt, two equivalent Pd, and four equivalent Sn atoms to form PdSn4Pd2Pt6 cuboctahedra that share corners with twelve equivalent PdSn4Pd2Pt6 cuboctahedra, edges with four equivalent PdSn4Pd4Pt4 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, edges with twelve PtSn4Pd4Pt4 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. Both Pd–Pd bond lengths are 2.86 Å. All Pd–Sn bond lengths are 2.87 Å. In the second Pd site, Pd is bonded to four equivalent Pt, four equivalent Pd, and four equivalent Sn atoms to form PdSn4Pd4Pt4 cuboctahedra that share corners with four equivalent PdSn4Pd4Pt4 cuboctahedra, corners with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PtSn4Pd4Pt4 cuboctahedra, edges with eight equivalent PdSn4Pd2Pt6 cuboctahedra, edges with eight equivalent SnPd6Pt6 cuboctahedra, faces with four equivalent SnPd6Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, and faces with eight PdSn4Pd2Pt6 cuboctahedra. All Pd–Sn bond lengths are 2.86 Å. Sn is bonded to six Pt and six Pd atoms to form SnPd6Pt6 cuboctahedra that share corners with twelve equivalent SnPd6Pt6 cuboctahedra, edges with twelve PtSn4Pd4Pt4 cuboctahedra, edges with twelve PdSn4Pd2Pt6 cuboctahedra, faces with six PtSn4Pd4Pt4 cuboctahedra, faces with six PdSn4Pd2Pt6 cuboctahedra, and faces with six equivalent SnPd6Pt6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdDy by Materials Project

DyNd crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with twelve NdNd9Dy3 cuboctahedra, edges with six equivalent NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with eight NdNd9Dy3 cuboctahedra, and faces with twelve DyNd3Dy9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.63 Å) Dy–Dy bond lengths. All Dy–Nd bond lengths are 3.62 Å. In the second Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd6Dy6 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with three equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. All Dy–Nd bond lengths are 3.66 Å. In the fourth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd3Dy9 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the fifth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with fifteen NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. There are six shorter (3.63 Å) and three longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd6Dy6 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd6Dy6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the third Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with nine DyNd6Dy6 cuboctahedra, edges with nine DyNd3Dy9 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the fourth Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Nd–Dy bond lengths are 3.66 Å. All Nd–Nd bond lengths are 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrLu2(BiO6)2 by Materials Project

Ba3SrLu2(BiO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three 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 BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are four shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) Sr–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–O bond distances ranging from 2.16–2.18 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.11 Å) and five longer (2.12 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(PdAu)3 by Materials Project

Fe2(PdAu)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Fe is bonded to six Pd and six Au atoms to form FePd6Au6 cuboctahedra that share corners with twelve equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, edges with twelve AuFe4Pd6Au2 cuboctahedra, faces with six equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with six AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.74 Å) and two longer (2.83 Å) Fe–Pd bond lengths. There are four shorter (2.82 Å) and two longer (2.83 Å) Fe–Au bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with four equivalent PdFe4Pd4Au4 cuboctahedra, corners with eight equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Au8 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six AuFe4Pd6Au2 cuboctahedra, and faces with eight PdFe4Pd4Au4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Au bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to four equivalent Fe and eight Au atoms to form PdFe4Au8 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Au8 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.82 Å) Pd–Au bond lengths. In the third Pd site, Pd is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted PdFe4Pd4Au4 cuboctahedra that share corners with twelve PdFe4Au8 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with sixteen AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with four equivalent AuFe4Pd6Au2 cuboctahedra, and faces with ten PdFe4Pd4Au4 cuboctahedra. All Pd–Au bond lengths are 2.77 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Fe, six Pd, and two equivalent Au atoms to form distorted AuFe4Pd6Au2 cuboctahedra that share corners with twelve equivalent AuFe4Pd6Au2 cuboctahedra, edges with four equivalent AuFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with twelve PdFe4Pd4Au4 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra. Both Au–Au bond lengths are 2.80 Å. In the second Au site, Au is bonded to four equivalent Fe, four equivalent Pd, and four equivalent Au atoms to form distorted AuFe4Pd4Au4 cuboctahedra that share corners with four equivalent AuFe4Pd4Au4 cuboctahedra, corners with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent FePd6Au6 cuboctahedra, edges with eight equivalent PdFe4Pd4Au4 cuboctahedra, edges with eight equivalent AuFe4Pd6Au2 cuboctahedra, faces with four equivalent FePd6Au6 cuboctahedra, faces with six PdFe4Pd4Au4 cuboctahedra, and faces with eight AuFe4Pd6Au2 cuboctahedra.

36 MATERIALS SCIENCE↗