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DOE OSTI2020

Materials Data on Pr3Sn13Ir4 by Materials Project

Pr3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Pr–Ir bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMn(Ni2Sn)2 by Materials Project

TiMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.58 Å) and six longer (2.62 Å) Ti–Ni bond lengths. All Ti–Sn bond lengths are 3.06 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.65 Å) and two longer (2.67 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. All Ni–Ti bond lengths are 2.62 Å. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Mn, and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Co4Sn13 by Materials Project

Yb3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Yb–Co bond lengths are 3.38 Å. There are four shorter (3.32 Å) and eight longer (3.39 Å) Yb–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Co–Sn bond lengths are 2.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Yb, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.27 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USnIr by Materials Project

UIrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Ir and six Sn atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) U–Ir bond lengths. There are two shorter (3.17 Å) and four longer (3.36 Å) U–Sn bond lengths. In the second U site, U is bonded in a 11-coordinate geometry to five Ir and six Sn atoms. There are a spread of U–Ir bond distances ranging from 3.00–3.08 Å. There are two shorter (3.17 Å) and four longer (3.36 Å) U–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six U and three Sn atoms. All Ir–Sn bond lengths are 2.80 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three U and six Sn atoms. All Ir–Sn bond lengths are 2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six U and four Ir atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six U and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Cu bond lengths are 2.76 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.94 Å. In the second Pd site, Pd is bonded to six Pd, two equivalent Cu, and four Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. Both Pd–Cu bond lengths are 2.80 Å. There are two shorter (2.77 Å) and two longer (2.87 Å) Pd–Sn bond lengths. Cu is bonded to six Pd, two equivalent Cu, and four Sn atoms to form CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four SnCu4Pd8 cuboctahedra, faces with six equivalent CuCu2Sn4Pd6 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. Both Cu–Cu bond lengths are 2.76 Å. There are two shorter (2.79 Å) and two longer (2.85 Å) Cu–Sn bond lengths. There are three 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 CuCu2Sn4Pd6 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. In the second Sn site, Sn is bonded to four equivalent Pd and eight equivalent Cu atoms to form SnCu8Pd4 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with twenty-four PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent PdCu4Sn4Pd4 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with eight equivalent CuCu2Sn4Pd6 cuboctahedra. In the third Sn site, Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with twelve SnCu4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with sixteen equivalent CuCu2Sn4Pd6 cuboctahedra, faces with six SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14(SnAs4)3 by Materials Project

Sr14(SnAs4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Sr–As bond distances ranging from 3.14–3.59 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Sr–As bond distances ranging from 3.12–3.61 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Sr–As bond distances ranging from 3.10–3.57 Å. In the fourth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Sr–As bond distances ranging from 3.19–3.50 Å. In the fifth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are three shorter (3.27 Å) and three longer (3.34 Å) Sr–As bond lengths. In the sixth Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are three shorter (3.15 Å) and three longer (3.51 Å) Sr–As bond lengths. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.69 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.66 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.81 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sn+2.67+ atom. In the second As3- site, As3- is bonded to six Sr2+ and one Sn+2.67+ atom to form a mixture of distorted corner and edge-sharing AsSr6Sn pentagonal bipyramids. In the third As3- site, As3- is bonded in a 8-coordinate geometry to eight Sr2+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to seven Sr2+ and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.09–3.25 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.12–3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.16–3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Os)6 by Materials Project

Dy5Os6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Os6Sn17 framework. In the Dy5Os6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Os and twelve equivalent Sn atoms. All Dy–Os bond lengths are 3.55 Å. All Dy–Sn bond lengths are 3.46 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Os and ten Sn atoms. All Dy–Os bond lengths are 3.03 Å. There are a spread of Dy–Sn bond distances ranging from 2.95–3.37 Å. Os is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.68 Å) and two longer (2.83 Å) Os–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Co4Sn13 by Materials Project

Nd3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Nd–Co bond lengths are 3.41 Å. There are four shorter (3.34 Å) and eight longer (3.44 Å) Nd–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Co–Sn bond lengths are 2.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Nd, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.29 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Co4Sn13 by Materials Project

Th3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Th–Co bond lengths are 3.41 Å. There are four shorter (3.36 Å) and eight longer (3.41 Å) Th–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Co–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.30 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Ir2Se3 by Materials Project

Ir2Sn3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Sn and three equivalent Se atoms to form IrSn3Se3 octahedra that share corners with six equivalent IrSn3Se3 octahedra, corners with six equivalent SnIr2Se2 tetrahedra, and corners with six equivalent SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Ir–Sn bond lengths are 2.60 Å. All Ir–Se bond lengths are 2.56 Å. In the second Ir site, Ir is bonded to three Sn and three Se atoms to form IrSn3Se3 octahedra that share corners with six IrSn3Se3 octahedra, corners with six SnIr2Se2 tetrahedra, and corners with six SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ir–Sn bond distances ranging from 2.59–2.61 Å. There are a spread of Ir–Se bond distances ranging from 2.54–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.75 Å) and one longer (2.92 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded to two equivalent Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.74 Å) and one longer (2.92 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the second Se site, Se is bonded to two Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlV3Sn by Materials Project

Nb3V3AlSn is beta Uranium-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to four equivalent Nb, six V, two equivalent Al, and two equivalent Sn atoms. All Nb–Nb bond lengths are 3.12 Å. There are a spread of Nb–V bond distances ranging from 2.43–3.14 Å. There are one shorter (2.81 Å) and one longer (2.84 Å) Nb–Al bond lengths. There are one shorter (2.88 Å) and one longer (2.92 Å) Nb–Sn bond lengths. There are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. The V–V bond length is 3.16 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (3.10 Å) and one longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–Nb bond distances ranging from 2.43–3.14 Å. There are two shorter (3.10 Å) and two longer (3.16 Å) V–V bond lengths. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to six equivalent Nb, four V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–Nb bond distances ranging from 2.43–3.14 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) V–Al bond lengths. There are one shorter (2.83 Å) and one longer (2.87 Å) V–Sn bond lengths. Al is bonded to six equivalent Nb and six V atoms to form AlNb6V6 cuboctahedra that share edges with six equivalent AlNb6V6 cuboctahedra and faces with eight equivalent SnNb6V6 cuboctahedra. Sn is bonded to six equivalent Nb and six V atoms to form SnNb6V6 cuboctahedra that share edges with six equivalent SnNb6V6 cuboctahedra and faces with eight equivalent AlNb6V6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSn3 by Materials Project

CoSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight Sn atoms. The Co–Co bond length is 2.71 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Co and three Sn atoms. There are one shorter (2.93 Å) and two longer (3.13 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(Ni2Sn)4 by Materials Project

SrCa(Ni2Sn)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Sr–Ni bond lengths are 3.11 Å. All Sr–Sn bond lengths are 3.53 Å. Ca is bonded in a 8-coordinate geometry to eight equivalent Ni and eight Sn atoms. All Ca–Ni bond lengths are 3.08 Å. All Ca–Sn bond lengths are 3.53 Å. Ni is bonded in a 10-coordinate geometry to one Sr, one Ca, four equivalent Ni, and four Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.83 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.66 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Sr, two equivalent Ca, and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sn13Ir4 by Materials Project

Yb3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Yb–Ir bond lengths are 3.46 Å. There are eight shorter (3.44 Å) and four longer (3.46 Å) Yb–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Yb, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn13Ir4 by Materials Project

La3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All La–Ir bond lengths are 3.49 Å. All La–Sn bond lengths are 3.48 Å. Ir is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.37 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sn2Pd)2 by Materials Project

CePd2Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Pd and ten Sn atoms. All Ce–Pd bond lengths are 3.53 Å. There are a spread of Ce–Sn bond distances ranging from 3.40–3.55 Å. Pd is bonded in a 6-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ce, two equivalent Pd, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one Ce, four equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNb(NiSn)2 by Materials Project

ScNb(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.65 Å) and one longer (2.73 Å) Sc–Ni bond lengths. There are three shorter (3.03 Å) and three longer (3.04 Å) Sc–Sn bond lengths. Nb is bonded to four Ni and six Sn atoms to form distorted face-sharing NbNi4Sn6 tetrahedra. There are one shorter (2.52 Å) and three longer (2.61 Å) Nb–Ni bond lengths. There are three shorter (3.01 Å) and three longer (3.05 Å) Nb–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Nb, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Nb, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.72 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms.

36 MATERIALS SCIENCE↗