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DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.59 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.58 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.55 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to four Ca and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa4Co square pyramids. In the eighth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Y3(SbO6)3 by Materials Project

Ba4Sr2Y3(SbO6)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 twelve BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.11 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.20 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four YO6 octahedra, and faces with four SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–3.25 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Y–O bond distances ranging from 2.23–2.25 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Y–O bond distances ranging from 2.22–2.26 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SbO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Y–O bond distances ranging from 2.22–2.24 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are one shorter (2.00 Å) and five longer (2.01 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six YO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are five shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Y3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Y3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Sr2+, one Y3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Mg2Fe3(MoO6)5 by Materials Project

Sr10Mg2Fe3(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.12 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.10 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with two equivalent FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.13 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Mo–O bond distances ranging from 1.95–2.06 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There is three shorter (1.93 Å) and three longer (1.97 Å) Mo–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Mg2+, and one Mo+5.40+ atom to form distorted OSr4MgMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4MgMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4MgMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4MgMo octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mg2+, and one Mo+5.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe3Co2(MoO6)5 by Materials Project

Sr10Fe3Co2(MoO6)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two FeO6 octahedra, faces with two equivalent CoO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, faces with three FeO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. There are three inequivalent Mo+5.40+ sites. In the first Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. In the second Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three FeO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Mo–O bond distances ranging from 1.93–1.98 Å. In the third Mo+5.40+ site, Mo+5.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.92–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.02 Å) and two longer (2.05 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Co–O bond distances ranging from 2.05–2.13 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share a cornercorner with one OSr4FeMo octahedra and edges with three OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifth O2- site, O2- is bonded to four Sr2+, one Mo+5.40+, and one Co2+ atom to form distorted OSr4CoMo octahedra that share corners with three equivalent OSr4FeMo octahedra and edges with two OSr4CoMo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+5.40+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La2FeCo4O15 by Materials Project

Sr3La2FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.72 Å) and nine longer (2.74 Å) Sr–O bond lengths. 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 three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.74 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.77 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. There are four inequivalent Co+3.75+ sites. In the first Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with two LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is three shorter (1.90 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.91 Å) and three longer (1.97 Å) Co–O bond length. In the third Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fourth Co+3.75+ site, Co+3.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.90 Å) and three longer (1.93 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, and two Co+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, and two Co+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Fe3+, and one Co+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ti by Materials Project

Mg2Ti is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with eight MgMg8Ti4 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.25 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the third Mg site, Mg is bonded to ten Mg and two Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with nine MgMg8Ti4 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with four TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded to nine Mg and three Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.14 Å. There are two shorter (3.12 Å) and one longer (3.38 Å) Mg–Ti bond lengths. In the fifth Mg site, Mg is bonded to nine Mg and three Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. All Mg–Ti bond lengths are 3.06 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Ti atoms to form distorted MgMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with eight TiMg8Ti4 cuboctahedra, edges with ten MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.08–3.37 Å. In the seventh Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with four TiMg8Ti4 cuboctahedra, edges with fourteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.21 Å. In the eighth Mg site, Mg is bonded to seven Mg and five Ti atoms to form MgMg7Ti5 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with three equivalent TiMg8Ti4 cuboctahedra, edges with fifteen MgMg8Ti4 cuboctahedra, faces with nine TiMg8Ti4 cuboctahedra, and faces with eleven MgMg8Ti4 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.09–3.19 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six TiMg8Ti4 cuboctahedra, corners with twelve MgMg8Ti4 cuboctahedra, edges with seven TiMg8Ti4 cuboctahedra, edges with eleven MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.61–2.88 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with four TiMg8Ti4 cuboctahedra, corners with fourteen MgMg8Ti4 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. There are one shorter (2.70 Å) and two longer (2.86 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with seven TiMg8Ti4 cuboctahedra, corners with eleven MgMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg8Ti4 cuboctahedra, faces with six TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 2.89 Å. In the fourth Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with three TiMg8Ti4 cuboctahedra, corners with fifteen MgMg8Ti4 cuboctahedra, edges with two TiMg8Ti4 cuboctahedra, edges with sixteen MgMg8Ti4 cuboctahedra, faces with eight TiMg8Ti4 cuboctahedra, and faces with twelve MgMg8Ti4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(GaNi4)3 by Materials Project

Nb(Ni4Ga)3 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiNb2Ga2Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. There are four shorter (2.55 Å) and eight longer (2.57 Å) Nb–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ga bond lengths are 2.56 Å. In the third 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 GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Ga bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNb2Ga2Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.49 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. Both Ni–Ga bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded to two equivalent Nb, eight Ni, and two equivalent Ga atoms to form NiNb2Ga2Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, a faceface with one NbNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La3FeCo4O15 by Materials Project

Sr2La3FeCo4O15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.80 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 twelve LaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.77 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.75 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are three shorter (2.64 Å) and nine longer (2.75 Å) La–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There is three shorter (1.92 Å) and three longer (1.98 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is three shorter (1.93 Å) and three longer (1.96 Å) Co–O bond length. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, one Fe3+, and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Fe3+, and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two La3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3NbAl12 by Materials Project

Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with nine AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.00 Å. In the third Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr2Nb2Al8 cuboctahedra, a faceface with one NbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.03 Å. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlZr2Nb2Al8 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.95 Å. In the second Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.96 Å. In the third Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Al atoms. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlNb4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr2Nb2Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the sixth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the seventh Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the eighth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnSb by Materials Project

Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Sb3 by Materials Project

Ti13Sb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with eighteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. Both Ti–Sb bond lengths are 2.93 Å. In the second Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four equivalent SbTi12 cuboctahedra, edges with fourteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.04 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–3.03 Å. There are two shorter (2.92 Å) and one longer (3.00 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–2.94 Å. There are two shorter (2.95 Å) and one longer (3.02 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–Sb bond lengths are 2.91 Å. In the sixth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with two equivalent SbTi12 cuboctahedra, edges with sixteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Ti bond lengths. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded to ten Ti and two Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with two SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are one shorter (2.91 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are one shorter (2.93 Å) and one longer (2.96 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Sb bond lengths. In the ninth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi10Sb2 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with eight SbTi12 cuboctahedra, and faces with twelve TiTi8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. In the third Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.40 Å. Both Ca–Ce bond lengths are 3.41 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.41 Å. Both Mg–Ce bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. Both Mg–Ce bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with six equivalent CeCa2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.40 Å. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, faces with six equivalent CaCe2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. Both Mg–Ce bond lengths are 3.40 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Al11Si by Materials Project

Zr4Al11Si is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al6Si2 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.83–3.01 Å. In the second Zr site, Zr is bonded to ten Al and two equivalent Si atoms to form ZrAl10Si2 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five equivalent ZrAl10Si2 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.07 Å. Both Zr–Si bond lengths are 2.81 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, six Al, and two equivalent Si atoms to form distorted AlZr4Al6Si2 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al6Si2 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. Both Al–Si bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl10Si2 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al6Si2 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–2.95 Å. In the third Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al6Si2 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al6Si2 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the fourth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, a faceface with one SiZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. In the fifth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the sixth Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra. All Al–Si bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr2Al9 by Materials Project

Er2YAl9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with two ErAl12 cuboctahedra, faces with six YAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the fourth Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlY2Er2Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with nine YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Y–Al bond distances ranging from 2.97–3.06 Å. In the second Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYEr3Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.06 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve YAl12 cuboctahedra, edges with twelve equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.92–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Er, two Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent ErAl12 cuboctahedra, edges with four YAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two YAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å. In the seventh Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2 by Materials Project

MgTi2 is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six MgMg4Ti8 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg4Ti8 cuboctahedra, edges with eleven TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.14 Å. There are a spread of Mg–Ti bond distances ranging from 2.92–3.07 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four MgMg4Ti8 cuboctahedra, corners with fourteen TiMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.97 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.93–3.06 Å. In the third Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with five MgMg4Ti8 cuboctahedra, edges with thirteen TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are a spread of Mg–Ti bond distances ranging from 2.90–3.00 Å. In the fourth Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with three MgMg4Ti8 cuboctahedra, corners with fifteen TiMg4Ti8 cuboctahedra, edges with two MgMg4Ti8 cuboctahedra, edges with sixteen TiMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 3.06–3.14 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eight MgMg4Ti8 cuboctahedra, corners with ten TiMg4Ti8 cuboctahedra, edges with seven MgMg4Ti8 cuboctahedra, edges with eleven TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–3.12 Å. In the second Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six MgMg4Ti8 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with eight TiMg4Ti8 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.16 Å. In the third Ti site, Ti is bonded to two Mg and ten Ti atoms to form distorted TiMg2Ti10 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with nine MgMg4Ti8 cuboctahedra, edges with nine TiMg4Ti8 cuboctahedra, faces with four MgMg4Ti8 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.87–3.08 Å. In the fourth Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with five MgMg4Ti8 cuboctahedra, edges with thirteen TiMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–3.04 Å. In the fifth Ti site, Ti is bonded to three Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with three MgMg4Ti8 cuboctahedra, corners with fifteen TiMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with seven MgMg4Ti8 cuboctahedra, and faces with thirteen TiMg4Ti8 cuboctahedra. There are one shorter (3.06 Å) and one longer (3.12 Å) Ti–Ti bond lengths. In the sixth Ti site, Ti is bonded to four Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with six MgMg4Ti8 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra. There are two shorter (2.90 Å) and one longer (3.08 Å) Ti–Ti bond lengths. In the seventh Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with four MgMg4Ti8 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.95 Å. In the eighth Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with seven MgMg4Ti8 cuboctahedra, corners with eleven TiMg4Ti8 cuboctahedra, edges with three equivalent MgMg4Ti8 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with nine MgMg4Ti8 cuboctahedra, and faces with eleven TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Al11 by Materials Project

Ti5Al11 is beta Cu3Ti-like structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with twelve TiAl12 cuboctahedra, edges with four equivalent TiTi4Al8 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.77–2.86 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi6Al6 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.77–2.90 Å. In the third Ti site, Ti is bonded to four equivalent Ti and eight Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with nine TiAl12 cuboctahedra, and faces with nine AlTi6Al6 cuboctahedra. All Ti–Ti bond lengths are 2.79 Å. There are four shorter (2.74 Å) and four longer (2.92 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. In the fifth Ti site, Ti is bonded to four equivalent Ti and eight Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with nine TiAl12 cuboctahedra, and faces with nine AlTi6Al6 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.94 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with twelve TiAl12 cuboctahedra, edges with twelve AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi6Al6 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.86 Å. In the third Al site, Al is bonded to six Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with twelve TiAl12 cuboctahedra, edges with twelve AlTi6Al6 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi6Al6 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.85 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi6Al6 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiTi4Al8 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with six TiAl12 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn6GaGe by Materials Project

Mn6GaGe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. Both Mn–Ga bond lengths are 2.60 Å. Both Mn–Ge bond lengths are 2.59 Å. In the third Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GeMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GeMn12 cuboctahedra, edges with four equivalent GaMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ge bond lengths. In the fourth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.47–2.70 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. In the fifth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.70 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.59 Å. Both Mn–Ge bond lengths are 2.61 Å. In the sixth Mn site, Mn is bonded to eight Mn, two equivalent Ga, and two equivalent Ge atoms to form distorted MnMn8Ga2Ge2 cuboctahedra that share corners with four equivalent GaMn12 cuboctahedra, corners with fourteen MnMn8Ga2Ge2 cuboctahedra, edges with two equivalent GaMn12 cuboctahedra, edges with four equivalent GeMn12 cuboctahedra, edges with twelve MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, and faces with sixteen MnMn8Ga2Ge2 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Mn–Ga bond lengths. Both Mn–Ge bond lengths are 2.60 Å. Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share corners with six equivalent GaMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GaMn12 cuboctahedra, faces with six equivalent GeMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra. Ge is bonded to twelve Mn atoms to form GeMn12 cuboctahedra that share corners with six equivalent GeMn12 cuboctahedra, corners with twelve MnMn8Ga2Ge2 cuboctahedra, edges with eighteen MnMn8Ga2Ge2 cuboctahedra, faces with two equivalent GeMn12 cuboctahedra, faces with six equivalent GaMn12 cuboctahedra, and faces with twelve MnMn8Ga2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Co by Materials Project

LiMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Co atoms to form LiMg10Co2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Co2 cuboctahedra, edges with four equivalent CoLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.83–3.22 Å. Both Li–Co bond lengths are 3.00 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Co2 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are three shorter (3.02 Å) and five longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Co2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Co2 cuboctahedra, edges with twelve MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with six equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–Co bond lengths are 3.03 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are two shorter (3.01 Å) and two longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.03 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.91 Å. Co is bonded to two equivalent Li and ten Mg atoms to form CoLi2Mg10 cuboctahedra that share corners with six equivalent CoLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Co2 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with six MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra.

36 MATERIALS SCIENCE↗