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DOE OSTI2020

Materials Data on Ni17(GeSe)4 by Materials Project

Ni17(GeSe)4 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ni17(GeSe)4 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.55 Å. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. There are two shorter (2.54 Å) and two longer (2.55 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiNi8Ge4 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with eight GeNi12 cuboctahedra, faces with four GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, two equivalent Ge, and two equivalent Se atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.64 Å. Both Ni–Ge bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.43 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.50 Å. Both Ni–Se bond lengths are 2.33 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.54 Å. Both Ni–Ge bond lengths are 2.51 Å. Both Ni–Se bond lengths are 2.32 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, two equivalent Ge, and two equivalent Se atoms. Both Ni–Ni bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Both Ni–Se bond lengths are 2.33 Å. In the eighth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, edges with four equivalent NiNi4Se5 square pyramids, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the ninth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the tenth Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight equivalent NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the eleventh Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with eight NiNi8Ge4 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with eight NiNi8Ge4 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with nine NiNi8Ge4 cuboctahedra. All Ni–Ge bond lengths are 2.55 Å. In the twelfth Ni site, Ni is bonded to four equivalent Ni and five Se atoms to form distorted NiNi4Se5 square pyramids that share corners with four equivalent GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with four equivalent NiNi8Ge4 cuboctahedra, a faceface with one GeNi12 cuboctahedra, and faces with four equivalent NiNi4Se5 square pyramids. There are one shorter (2.28 Å) and four longer (2.56 Å) Ni–Se bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, corners with four equivalent NiNi4Se5 square pyramids, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, faces with eight NiNi8Ge4 cuboctahedra, and a faceface with one NiNi4Se5 square pyramid. In the second Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the third Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. In the fourth Ge site, Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with eight GeNi12 cuboctahedra, edges with twelve NiNi8Ge4 cuboctahedra, faces with five GeNi12 cuboctahedra, and faces with eight NiNi8Ge4 cuboctahedra. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdRh)3 by Materials Project

U2(RhPd)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Rh and six Pd atoms to form UPd6Rh6 cuboctahedra that share corners with twelve equivalent UPd6Rh6 cuboctahedra, edges with twelve RhU4Pd6Rh2 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with six equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with six PdU4Pd4Rh4 cuboctahedra. All U–Rh bond lengths are 2.84 Å. There are a spread of U–Pd bond distances ranging from 2.88–2.97 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U, two equivalent Rh, and six Pd atoms to form distorted RhU4Pd6Rh2 cuboctahedra that share corners with twelve equivalent RhU4Pd6Rh2 cuboctahedra, edges with four equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.92 Å. There are four shorter (2.88 Å) and two longer (2.92 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted RhU4Pd4Rh4 cuboctahedra that share corners with four equivalent RhU4Pd4Rh4 cuboctahedra, corners with eight equivalent PdU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. All Rh–Pd bond lengths are 2.84 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted PdU4Pd4Rh4 cuboctahedra that share corners with four equivalent PdU4Pd4Rh4 cuboctahedra, corners with eight equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Rh8 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with eight PdU4Pd4Rh4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to four equivalent U and eight Rh atoms to form PdU4Rh8 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Rh8 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. In the third Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form PdU4Pd4Rh4 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with sixteen RhU4Pd6Rh2 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with four equivalent RhU4Pd6Rh2 cuboctahedra, and faces with ten PdU4Pd4Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InSn)3 by Materials Project

Y2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Sn atoms to form YIn6Sn6 cuboctahedra that share corners with twelve equivalent YIn6Sn6 cuboctahedra, edges with twelve InY4In2Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with six equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with six SnY4In4Sn4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.33 Å) Y–In bond lengths. There are a spread of Y–Sn bond distances ranging from 3.30–3.33 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Sn atoms to form distorted InY4In2Sn6 cuboctahedra that share corners with twelve equivalent InY4In2Sn6 cuboctahedra, edges with four equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.31 Å. There are a spread of In–Sn bond distances ranging from 3.31–3.33 Å. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted InY4In4Sn4 cuboctahedra that share corners with four equivalent InY4In4Sn4 cuboctahedra, corners with eight equivalent SnY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with four equivalent SnY4In4Sn4 cuboctahedra, corners with eight equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In8 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with eight SnY4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight In atoms to form SnY4In8 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In8 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with sixteen InY4In2Sn6 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with four equivalent InY4In2Sn6 cuboctahedra, and faces with ten SnY4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Ga by Materials Project

Mg6CeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with four equivalent GaCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. There are one shorter (3.26 Å) and one longer (3.28 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.31 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Ga bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with six equivalent GaCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form CeMg10Ga2 cuboctahedra that share corners with four equivalent GaCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. Both Ce–Ga bond lengths are 3.21 Å. Ga is bonded to ten Mg and two equivalent Ce atoms to form GaCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent GaCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(TlIn)3 by Materials Project

Pr2(TlIn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded to six Tl and six In atoms to form PrTl6In6 cuboctahedra that share corners with twelve equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, edges with twelve InPr4Tl6In2 cuboctahedra, faces with six equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with six InPr4Tl6In2 cuboctahedra. There are a spread of Pr–Tl bond distances ranging from 3.38–3.40 Å. There are two shorter (3.39 Å) and four longer (3.42 Å) Pr–In bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with four equivalent TlPr4Tl4In4 cuboctahedra, corners with eight equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4In8 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six InPr4Tl6In2 cuboctahedra, and faces with eight TlPr4Tl4In4 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å. All Tl–In bond lengths are 3.40 Å. In the second Tl site, Tl is bonded to four equivalent Pr and eight In atoms to form TlPr4In8 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4In8 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.42 Å) Tl–In bond lengths. In the third Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with sixteen InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with four equivalent InPr4Tl6In2 cuboctahedra, and faces with ten TlPr4Tl4In4 cuboctahedra. All Tl–In bond lengths are 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr, six Tl, and two equivalent In atoms to form distorted InPr4Tl6In2 cuboctahedra that share corners with twelve equivalent InPr4Tl6In2 cuboctahedra, edges with four equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. Both In–In bond lengths are 3.36 Å. In the second In site, In is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted InPr4Tl4In4 cuboctahedra that share corners with four equivalent InPr4Tl4In4 cuboctahedra, corners with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InSn)3 by Materials Project

La2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six In and six Sn atoms to form LaIn6Sn6 cuboctahedra that share corners with twelve equivalent LaIn6Sn6 cuboctahedra, edges with twelve InLa4In2Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with six equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with six SnLa4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.42 Å) La–In bond lengths. There are four shorter (3.36 Å) and two longer (3.42 Å) La–Sn bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent La, two equivalent In, and six Sn atoms to form distorted InLa4In2Sn6 cuboctahedra that share corners with twelve equivalent InLa4In2Sn6 cuboctahedra, edges with four equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.38 Å. There are two shorter (3.38 Å) and four longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted InLa4In4Sn4 cuboctahedra that share corners with four equivalent InLa4In4Sn4 cuboctahedra, corners with eight equivalent SnLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with four equivalent SnLa4In4Sn4 cuboctahedra, corners with eight equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In8 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with eight SnLa4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent La and eight In atoms to form SnLa4In8 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In8 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with sixteen InLa4In2Sn6 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with four equivalent InLa4In2Sn6 cuboctahedra, and faces with ten SnLa4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InSn)3 by Materials Project

Nd2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded to six In and six Sn atoms to form NdIn6Sn6 cuboctahedra that share corners with twelve equivalent NdIn6Sn6 cuboctahedra, edges with twelve InNd4In2Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with six equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with six SnNd4In4Sn4 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.39 Å) Nd–In bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.33–3.38 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd, two equivalent In, and six Sn atoms to form distorted InNd4In2Sn6 cuboctahedra that share corners with twelve equivalent InNd4In2Sn6 cuboctahedra, edges with four equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.35 Å. There are four shorter (3.36 Å) and two longer (3.37 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted InNd4In4Sn4 cuboctahedra that share corners with four equivalent InNd4In4Sn4 cuboctahedra, corners with eight equivalent SnNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.36 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with four equivalent SnNd4In4Sn4 cuboctahedra, corners with eight equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In8 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with eight SnNd4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight In atoms to form SnNd4In8 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In8 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with sixteen InNd4In2Sn6 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with four equivalent InNd4In2Sn6 cuboctahedra, and faces with ten SnNd4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.85 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.04 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.04 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.27 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.29 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twenty-ninth O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. In the thirtieth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the thirty-first O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAlFeSi tetrahedra. In the thirty-second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fortieth O sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Co7(IrO10)3 by Materials Project

Ba10Co7(IrO10)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two CoO6 octahedra, and faces with six IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.93 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ba–O bond distances ranging from 2.83–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ba–O bond distances ranging from 2.83–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ba–O bond distances ranging from 2.89–3.04 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ba–O bond distances ranging from 2.88–3.20 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.89–3.17 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, corners with three equivalent CoO6 octahedra, faces with eight BaO12 cuboctahedra, faces with three equivalent IrO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ba–O bond distances ranging from 2.81–3.24 Å. There are three inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ir–O bond distances ranging from 1.94–1.98 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ir–O bond distances ranging from 1.95–2.03 Å. In the third Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ir–O bond distances ranging from 1.95–2.04 Å. There are seven inequivalent Co+3.57+ sites. In the first Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the second Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the third Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.82–2.02 Å. In the fourth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the fifth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. In the sixth Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. In the seventh Co+3.57+ site, Co+3.57+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.57+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Co+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.57+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir5+, and one Co+3.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuSn4Pd8 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.85 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded to four equivalent Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. There are two shorter (2.73 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with three equivalent CuCu2Sn4Pd6 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu4Sn4Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are one shorter (2.93 Å) and two longer (2.95 Å) Pd–Pd bond lengths. There are a spread of Pd–Cu bond distances ranging from 2.79–2.90 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with four CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.86 Å) Pd–Pd bond lengths. All Pd–Cu bond lengths are 2.77 Å. There are two shorter (2.83 Å) and two longer (2.87 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share a cornercorner with one CuCu2Sn4Pd6 cuboctahedra, corners with eleven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Cu bond distances ranging from 2.81–2.85 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded to four Pd, four equivalent Cu, and four Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.80 Å. All Pd–Cu bond lengths are 2.86 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded to five Pd, three Cu, and four Sn atoms to form distorted PdCu3Sn4Pd5 cuboctahedra that share corners with five PdCu4Sn4Pd4 cuboctahedra, corners with seven CuSn4Pd8 cuboctahedra, edges with four CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuSn4Pd8 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. There are two shorter (2.76 Å) and one longer (2.83 Å) Pd–Cu bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded to four Pd, four Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with three equivalent CuSn4Pd8 cuboctahedra, corners with nine PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu3Pd9 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.79 Å) Pd–Cu bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.85 Å. In the second Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent PdCu3Sn4Pd5 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu3Pd9 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.87 Å. In the third Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with six PdCu4Sn4Pd4 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu3Sn4Pd5 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu3Pd9 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.90 Å. In the fourth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with six equivalent PdCu3Sn4Pd5 cuboctahedra, corners with six CuSn4Pd8 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with six CuSn4Pd8 cuboctahedra, and faces with eight PdCu3Sn4Pd5 cuboctahedra. Both Cu–Cu bond lengths are 2.78 Å. There are two shorter (2.80 Å) and two longer (2.89 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with two equivalent CuCu2Sn4Pd6 cuboctahedra, corners with ten PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu3Sn4Pd5 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu3Pd9 cuboctahedra, faces with four SnCu8Pd4 cuboctahedra, faces with five CuCu2Sn4Pd6 cuboctahedra, and faces with nine PdCu3Sn4Pd5 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Pd and four Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with five equivalent CuSn4Pd8 cuboctahedra, corners with seven PdCu4Sn4Pd4 cuboctahedra, edges with six CuSn4Pd8 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with ten PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are a spread of Cu–Sn bond distances ranging from 2.80–2.86 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent CuSn4Pd8 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to nine Pd and three Cu atoms to form SnCu3Pd9 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with ten CuSn4Pd8 cuboctahedra, edges with fourteen PdCu4Sn4Pd4 cuboctahedra, faces with three CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with nine PdCu4Sn4Pd4 cuboctahedra. In the third Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the fourth Sn site, Sn is bonded to four equivalent Pd and eight Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu3Sn4Pd5 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu8Pd4 cuboctahedra, and faces with eight CuCu2Sn4Pd6 cuboctahedra. In the fifth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu8Pd4 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six SnCu3Pd9 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the sixth Sn site, Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu3Sn4Pd5 cuboctahedra, faces with four CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(InSn)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 La2(TlSn)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(AlSn)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PdRh)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(InSn)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(PdPt)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent BO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one HfO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one BO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one BO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one BO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one HfO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one HfO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Hf is bonded to five O atoms to form HfO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent BO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Hf–O bond distances ranging from 2.03–2.27 Å. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent HfO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of B–O bond distances ranging from 2.26–2.28 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OHfMg4B square pyramids. The corner-sharing octahedral tilt angles are 5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OHfMg4B square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4B square pyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O site, O is bonded to four Mg, one Hf, and one B atom to form distorted OHfMg4B square pyramids that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with seven OHfMg5 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 7–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4B square pyramids, edges with nine OHfMg5 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with eight OMg6 octahedra, and edges with four OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5B square pyramids, edges with nine OMg6 octahedra, and edges with two equivalent OHfMg4B square pyramids. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two OMg5B square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗