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DOE OSTI2020

Materials Data on Sr3CaV4O12 by Materials Project

Sr3CaV4O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm 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 four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with two equivalent CaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.73–2.75 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.92–1.96 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All V–O bond lengths are 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two equivalent V4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PdN2 by Materials Project

Mo6Fe3PdN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pd bond length is 2.83 Å. Both Mo–N bond lengths are 2.10 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.94 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Mo–Pd bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.64–2.81 Å. The Mo–Pd bond length is 2.82 Å. Both Mo–N bond lengths are 2.10 Å. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.75–2.91 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–3.10 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pd bond lengths. There are one shorter (2.09 Å) and one longer (2.10 Å) Mo–N bond lengths. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pd, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.80 Å. The Mo–Pd bond length is 2.85 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PdFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.43 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pd atom to form distorted FeFe2Mo9Pd cuboctahedra that share corners with five equivalent PdFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pd bond length is 2.59 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Fe–Pd bond lengths. Pd is bonded to nine Mo and three Fe atoms to form distorted PdFe3Mo9 cuboctahedra that share corners with two equivalent PdFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PdFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PdFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCrPt6 by Materials Project

CrMnPt6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to twelve Pt+0.83- atoms to form CrPt12 cuboctahedra that share corners with four equivalent CrPt12 cuboctahedra, corners with eight equivalent MnPt12 cuboctahedra, edges with twenty-four PtMn4Pt8 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with twelve PtCr4Pt8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Cr–Pt bond lengths. Mn2+ is bonded to twelve Pt+0.83- atoms to form MnPt12 cuboctahedra that share corners with four equivalent MnPt12 cuboctahedra, corners with eight equivalent CrPt12 cuboctahedra, edges with twenty-four PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with twelve PtMn4Pt8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Mn–Pt bond lengths. There are three inequivalent Pt+0.83- sites. In the first Pt+0.83- site, Pt+0.83- is bonded to four equivalent Cr3+ and eight equivalent Pt+0.83- atoms to form distorted PtCr4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent MnPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the second Pt+0.83- site, Pt+0.83- is bonded to four equivalent Mn2+ and eight equivalent Pt+0.83- atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent CrPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.83- site, Pt+0.83- is bonded to two equivalent Cr3+, two equivalent Mn2+, and eight Pt+0.83- atoms to form distorted PtMn2Cr2Pt8 cuboctahedra that share corners with twelve equivalent PtMn2Cr2Pt8 cuboctahedra, edges with four equivalent CrPt12 cuboctahedra, edges with four equivalent MnPt12 cuboctahedra, edges with sixteen PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10Al2Cu19 by Materials Project

Ca10Cu19Al2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Cu atoms to form distorted CaCu12 cuboctahedra that share corners with six equivalent CuCa5Cu7 cuboctahedra, a faceface with one CaCu12 cuboctahedra, and faces with six equivalent CuCa6Cu6 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.36 Å) Ca–Cu bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Cu and two equivalent Al atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.52 Å. Both Ca–Al bond lengths are 3.19 Å. In the third Ca site, Ca is bonded in a 11-coordinate geometry to nine Cu and two equivalent Al atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.21 Å. Both Ca–Al bond lengths are 3.36 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to nine Cu and three equivalent Al atoms. There are three shorter (3.02 Å) and six longer (3.06 Å) Ca–Cu bond lengths. All Ca–Al bond lengths are 3.28 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.08–3.17 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with four equivalent CuCa5Cu7 cuboctahedra, corners with four equivalent AlCa8Al2Cu2 cuboctahedra, and faces with twelve CuCa5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the second Cu site, Cu is bonded to five Ca and seven Cu atoms to form CuCa5Cu7 cuboctahedra that share corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with six CuCu12 cuboctahedra, an edgeedge with one CuCa5Cu7 cuboctahedra, edges with two equivalent AlCa8Al2Cu2 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.73 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ca and three Cu atoms. There are one shorter (2.48 Å) and two longer (2.49 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to six Ca and six Cu atoms to form CuCa6Cu6 cuboctahedra that share corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with eight CuCa5Cu7 cuboctahedra, edges with five CuCa6Cu6 cuboctahedra, faces with two equivalent CaCu12 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eight CuCa6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. In the fifth Cu site, Cu is bonded to five Ca and seven Cu atoms to form CuCa5Cu7 cuboctahedra that share a cornercorner with one CaCu12 cuboctahedra, corners with two equivalent AlCa8Al2Cu2 cuboctahedra, corners with eight CuCa5Cu7 cuboctahedra, edges with two equivalent CuCa5Cu7 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with fifteen CuCu12 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to five Ca, six Cu, and one Al atom to form distorted CuCa5AlCu6 cuboctahedra that share corners with nine CuCa5Cu7 cuboctahedra, edges with five CuCa6Cu6 cuboctahedra, faces with four equivalent AlCa8Al2Cu2 cuboctahedra, and faces with fourteen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.60 Å. The Cu–Al bond length is 2.65 Å. Al is bonded to eight Ca, two equivalent Cu, and two equivalent Al atoms to form distorted AlCa8Al2Cu2 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, an edgeedge with one AlCa8Al2Cu2 cuboctahedra, edges with four equivalent CuCa5Cu7 cuboctahedra, faces with two equivalent AlCa8Al2Cu2 cuboctahedra, and faces with eighteen CuCa5Cu7 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS by Materials Project

FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the ninth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.29–2.81 Å. In the tenth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Fe–S bond distances ranging from 2.28–2.81 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

SrCuO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.77 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OSr4Cu2 octahedra, edges with four OSr3Cu2 square pyramids, and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded in a distorted L-shaped geometry to four equivalent Sr and two Cu atoms. In the sixth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd3 by Materials Project

Pd3Bi is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–3.00 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the second Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi4Pd8 cuboctahedra, edges with eighteen PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent PdBi4Pd8 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. There are two shorter (2.93 Å) and two longer (2.98 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with sixteen PdBi4Pd8 cuboctahedra. There are one shorter (2.92 Å) and one longer (2.93 Å) Pd–Pd bond lengths. There are two shorter (2.91 Å) and two longer (2.94 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PdBi4Pd8 cuboctahedra, edges with eight BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi4Pd8 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with twelve PdBi4Pd8 cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al23B50 by Materials Project

Al23B50 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Al sites. In the first Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the second Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the third Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.42 Å. In the fourth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.47 Å. In the fifth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.47 Å. In the sixth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.48 Å. In the seventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.34–2.40 Å. In the eighth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.44 Å. In the ninth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.29–2.44 Å. In the tenth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.31–2.44 Å. In the eleventh Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.33–2.41 Å. In the twelfth Al site, Al is bonded to twelve B atoms to form a mixture of edge and face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.35–2.41 Å. There are twenty-five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the sixth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. All B–B bond lengths are 1.73 Å. In the seventh B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the eighth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. Both B–B bond lengths are 1.73 Å. In the ninth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the tenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the eleventh B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.73 Å. In the twelfth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the thirteenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.76 Å. In the fourteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the fifteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the sixteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the seventeenth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. The B–B bond length is 1.74 Å. In the eighteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the nineteenth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å. In the twentieth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) B–B bond length. In the twenty-first B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-second B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) B–B bond length. In the twenty-third B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. In the twenty-fourth B site, B is bonded in a 8-coordinate geometry to five Al and three B atoms. In the twenty-fifth B site, B is bonded in a 9-coordinate geometry to six Al and three B atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCo3 by Materials Project

Co3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with twelve VCo12 cuboctahedra, edges with twenty-four CoV4Co8 cuboctahedra, faces with six equivalent VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.49 Å) V–Co bond lengths. In the second V site, V is bonded to twelve Co atoms to form VCo12 cuboctahedra that share corners with six CoV4Co8 cuboctahedra, corners with nine VCo12 cuboctahedra, edges with twenty-one CoV4Co8 cuboctahedra, faces with seven VCo12 cuboctahedra, and faces with twelve CoV4Co8 cuboctahedra. There are a spread of V–Co bond distances ranging from 2.45–2.53 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the second Co site, Co is bonded to four V and eight Co atoms to form distorted CoV4Co8 cuboctahedra that share corners with twelve CoV4Co8 cuboctahedra, edges with eight VCo12 cuboctahedra, edges with sixteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fourteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.56 Å. In the third Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å. In the fourth Co site, Co is bonded to four V and eight Co atoms to form CoV4Co8 cuboctahedra that share corners with two equivalent VCo12 cuboctahedra, corners with thirteen CoV4Co8 cuboctahedra, edges with seven VCo12 cuboctahedra, edges with fourteen CoV4Co8 cuboctahedra, faces with four VCo12 cuboctahedra, and faces with fifteen CoV4Co8 cuboctahedra. The Co–V bond length is 2.48 Å. There are a spread of Co–Co bond distances ranging from 2.47–2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Nb4O15 by Materials Project

Sr5Nb4O15 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In the sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21(Mn2Sb9)2 by Materials Project

Sr21(Mn2Sb9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.76 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with three MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with three SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Sr–Sb bond distances ranging from 3.33–3.58 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.28–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with eight SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with two SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with three SrSb6 octahedra, a faceface with one SrSb7 pentagonal bipyramid, and a faceface with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.62 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.23–3.89 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.21–4.10 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, a cornercorner with one MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with four SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Sr–Sb bond distances ranging from 3.27–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of Sr–Sb bond distances ranging from 3.27–3.89 Å. In the ninth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form SrSb7 pentagonal bipyramids that share corners with six SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Sr–Sb bond distances ranging from 3.40–3.83 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with four MnSb4 tetrahedra, edges with three SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–74°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.81 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six Sb+2.78- atoms to form distorted SrSb6 octahedra that share corners with seven SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two MnSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two MnSb4 tetrahedra, faces with two SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Sr–Sb bond distances ranging from 3.23–3.54 Å. In the twelfth Sr2+ site, Sr2+ is bonded to seven Sb+2.78- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with eight SrSb6 octahedra, corners with two MnSb4 tetrahedra, an edgeedge with one SrSb7 pentagonal bipyramid, faces with six SrSb6 octahedra, and faces with two equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Sr–Sb bond distances ranging from 3.44–3.78 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, a cornercorner with one MnSb4 tetrahedra, edges with four SrSb6 octahedra, an edgeedge with one MnSb4 tetrahedra, and faces with two SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with six SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb7 pentagonal bipyramid, an edgeedge with one MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–94°. There are a spread of Mn–Sb bond distances ranging from 2.77–2.84 Å. In the third Mn2+ site, Mn2+ is bonded to four Sb+2.78- atoms to form MnSb4 tetrahedra that share corners with eight SrSb6 octahedra, corners with two SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, and an edgeedge with one MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Mn–Sb bond distances ranging from 2.81–2.85 Å. There are fourteen inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 7-coordinate geometry to six Sr2+ and one Mn2+ atom. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six Sr2+ and two Mn2+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 4-coordinate geometry to seven Sr2+ and two equivalent Mn2+ atoms. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six Sr2+ and three Mn2+ atoms. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 5-coordinate geometry to five Sr2+, one Mn2+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.93 Å. In the tenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the eleventh Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.97 Å. In the twelfth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.78- atom. The Sb–Sb bond length is 2.99 Å. In the thirteenth Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourteenth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to eight Sr2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPd3 by Materials Project

Pd3Ta is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with twelve TaPd12 cuboctahedra, edges with eighteen PdTa4Pd8 cuboctahedra, faces with six equivalent TaPd12 cuboctahedra, and faces with twelve PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Ta–Pd bond lengths. In the second Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, corners with nine TaPd12 cuboctahedra, edges with nine PdTa4Pd8 cuboctahedra, faces with three equivalent PdTa4Pd8 cuboctahedra, and faces with seven TaPd12 cuboctahedra. There are a spread of Ta–Pd bond distances ranging from 2.76–2.98 Å. In the third Ta site, Ta is bonded to twelve Pd atoms to form TaPd12 cuboctahedra that share corners with six equivalent TaPd12 cuboctahedra, corners with six equivalent PdTa4Pd8 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with eight TaPd12 cuboctahedra, and faces with nine PdTa4Pd8 cuboctahedra. There are six shorter (2.78 Å) and six longer (2.81 Å) Ta–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. Both Pd–Ta bond lengths are 2.81 Å. There are a spread of Pd–Pd bond distances ranging from 2.77–2.82 Å. In the second Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with four TaPd12 cuboctahedra, corners with ten equivalent PdTa4Pd8 cuboctahedra, edges with six TaPd12 cuboctahedra, edges with eight PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with ten PdTa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.78–2.82 Å. In the third Pd site, Pd is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pd atoms. In the fourth Pd site, Pd is bonded to four Ta and eight Pd atoms to form distorted PdTa4Pd8 cuboctahedra that share corners with six equivalent PdTa4Pd8 cuboctahedra, edges with eight TaPd12 cuboctahedra, edges with twelve PdTa4Pd8 cuboctahedra, faces with four TaPd12 cuboctahedra, and faces with fourteen PdTa4Pd8 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.80 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Pb4 by Materials Project

Y5Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y sites. In the first Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.68 Å. In the second Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the third Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the fourth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the sixth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventh Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the eighth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the ninth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the tenth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.49–3.69 Å. In the eleventh Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twelfth Y site, Y is bonded to six Pb atoms to form a mixture of corner and face-sharing YPb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Y–Pb bond distances ranging from 3.50–3.69 Å. In the thirteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.82 Å. In the fourteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.44–3.64 Å. In the fifteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the sixteenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the seventeenth Y site, Y is bonded to six Pb atoms to form a mixture of distorted edge, corner, and face-sharing YPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Y–Pb bond distances ranging from 3.55–3.83 Å. In the eighteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the nineteenth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.64 Å. In the twentieth Y site, Y is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.43–3.65 Å. There are sixteen inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the second Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the fourth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fifth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.31 Å. In the eighth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the ninth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the tenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the eleventh Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. The Pb–Pb bond length is 3.32 Å. In the twelfth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the thirteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the fourteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom. In the fifteenth Pb site, Pb is bonded to seven Y atoms to form a mixture of distorted edge and corner-sharing PbY7 pentagonal bipyramids. In the sixteenth Pb site, Pb is bonded in a 9-coordinate geometry to eight Y and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11MnS16 by Materials Project

Ce11MnS16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.23 Å. In the third Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.07 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.18 Å. In the fifth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.07 Å. In the sixth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.05 Å. Mn is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Mn–S bond distances ranging from 2.73–3.13 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Ce and one Mn atom to form a mixture of distorted edge, face, and corner-sharing SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–52°. In the fourth S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the sixth S site, S is bonded to six Ce atoms to form a mixture of distorted edge, face, and corner-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. In the seventh S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe5Mn octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eighth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7Co3N10 by Materials Project

Ti7Co3N10 is Tungsten Carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.10–2.13 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.11–2.14 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two CoN6 pentagonal pyramids, and edges with four TiN6 pentagonal pyramids. There are four shorter (2.13 Å) and two longer (2.15 Å) Ti–N bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with two equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with four TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Ti–N bond distances ranging from 2.07–2.12 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with twelve TiN6 pentagonal pyramids, edges with two equivalent CoN6 pentagonal pyramids, edges with three TiN6 pentagonal pyramids, and faces with two equivalent CoN6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.13 Å) Ti–N bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six N3- atoms to form distorted TiN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with eight TiN6 pentagonal pyramids, an edgeedge with one CoN6 pentagonal pyramid, edges with three TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are four shorter (2.10 Å) and two longer (2.13 Å) Ti–N bond lengths. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 1.98–2.48 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.06–2.18 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to six N3- atoms to form distorted CoN6 pentagonal pyramids that share corners with four equivalent CoN6 pentagonal pyramids, corners with six TiN6 pentagonal pyramids, edges with six TiN6 pentagonal pyramids, and faces with two equivalent TiN6 pentagonal pyramids. There are a spread of Co–N bond distances ranging from 2.07–2.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ti+3.71+ and one Co+1.33+ atom. In the fourth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids. In the fifth N3- site, N3- is bonded to four Ti+3.71+ and two Co+1.33+ atoms to form a mixture of distorted corner, edge, and face-sharing NTi4Co2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi3Nb2(PbO3)6 by Materials Project

MgTi3Nb2(PbO3)6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TiO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one MgO6 octahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. All Pb–O bond lengths are 2.84 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are three shorter (2.80 Å) and nine longer (2.84 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ti4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗