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DOE OSTI2020

Materials Data on Sn2Pd2Au by Materials Project

Pd2AuSn2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Au and five Sn atoms. All Pd–Au bond lengths are 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.66–2.90 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to two equivalent Au and six Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Pd–Au bond lengths. There are three shorter (2.81 Å) and three longer (2.96 Å) Pd–Sn bond lengths. Au is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are three shorter (2.97 Å) and three longer (3.23 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Pd and three equivalent Au atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pd and three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnP2O9 by Materials Project

(Sn(PO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Sn(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Sn(PO4)2 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn3Ge2 by Materials Project

Ce3Sn3Ge2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Ge atoms. There are three shorter (3.20 Å) and three longer (3.32 Å) Ce–Sn bond lengths. All Ce–Ge bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to six equivalent Sn and six equivalent Ge atoms to form face-sharing CeSn6Ge6 cuboctahedra. All Ce–Sn bond lengths are 3.43 Å. All Ce–Ge bond lengths are 3.30 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. In the second Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. Ge is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuSn)2 by Materials Project

Y(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.37 Å) Y–Cu bond lengths. There are four shorter (3.30 Å) and four longer (3.57 Å) Y–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y and four equivalent Cu atoms to form a mixture of distorted face and edge-sharing SnY4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Y and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MnSn)6 by Materials Project

MgMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to eight Sn atoms to form edge-sharing MgSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.14 Å) Mg–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Mg and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(CuSn)2 by Materials Project

GdCu2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) Gd–Cu bond lengths. There are four shorter (3.32 Å) and four longer (3.55 Å) Gd–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Gd and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.58 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Gd and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.63 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Gd and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Gd and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Ga2Sn by Materials Project

V9Ga2Sn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.32 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Sn bond lengths are 2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. The V–V bond length is 2.32 Å. Both V–Ga bond lengths are 2.70 Å. Both V–Sn bond lengths are 2.75 Å. In the third V site, V is bonded in a 6-coordinate geometry to six V and four Ga atoms. There are one shorter (2.33 Å) and four longer (2.99 Å) V–V bond lengths. There are two shorter (2.69 Å) and two longer (2.73 Å) V–Ga bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.31–2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) V–Ga bond lengths. Both V–Sn bond lengths are 2.75 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to four V, three Ga, and one Sn atom. There are one shorter (2.35 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.64 Å) and two longer (2.70 Å) V–Ga bond lengths. The V–Sn bond length is 2.76 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.54 Å) V–V bond lengths. Both V–Ga bond lengths are 2.69 Å. Both V–Sn bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. In the third Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent GaV12 cuboctahedra, and faces with eight equivalent GaV12 cuboctahedra. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share an edgeedge with one GaV12 cuboctahedra, edges with five equivalent SnV12 cuboctahedra, and faces with eight GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCu5Sn by Materials Project

YbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Yb–Cu bond distances ranging from 2.91–3.32 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. Both Cu–Sn bond lengths are 2.77 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and one Sn atom. The Cu–Cu bond length is 3.02 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Yb, five Cu, and three equivalent Sn atoms. There are one shorter (2.61 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Yb and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Bi by Materials Project

BiSn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Bi atoms. All Sn–Bi bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to four equivalent Sn and four equivalent Bi atoms to form distorted SnSn4Bi4 cuboctahedra that share corners with eight equivalent BiSn12 cuboctahedra, corners with sixteen equivalent SnSn4Bi4 cuboctahedra, edges with four equivalent BiSn12 cuboctahedra, edges with six equivalent SnSn4Bi4 cuboctahedra, and faces with four equivalent SnSn4Bi4 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. All Sn–Bi bond lengths are 3.54 Å. Bi is bonded to twelve Sn atoms to form BiSn12 cuboctahedra that share corners with four equivalent BiSn12 cuboctahedra, corners with sixteen equivalent SnSn4Bi4 cuboctahedra, edges with eight equivalent SnSn4Bi4 cuboctahedra, edges with eight equivalent BiSn12 cuboctahedra, and faces with four equivalent BiSn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to ten Sn atoms to form distorted MgSn10 cuboctahedra that share corners with four equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, edges with four SnMg6Sn6 cuboctahedra, edges with eight equivalent MgSn10 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with six equivalent SnMg6Sn6 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.28–3.33 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Mg and six Sn atoms to form distorted SnMg6Sn6 cuboctahedra that share corners with twelve equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, an edgeedge with one MgSn10 cuboctahedra, edges with seven equivalent SnMg4Sn2 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with twelve SnMg6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.31–3.36 Å. In the second Sn site, Sn is bonded to four equivalent Mg and two equivalent Sn atoms to form distorted SnMg4Sn2 cuboctahedra that share corners with six equivalent MgSn10 cuboctahedra, corners with fourteen SnMg6Sn6 cuboctahedra, edges with three equivalent MgSn10 cuboctahedra, edges with thirteen SnMg6Sn6 cuboctahedra, and faces with two equivalent SnMg6Sn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Sn2H3 by Materials Project

Ce2Zn2Sn2H3 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ce2Zn2Sn2H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.55 Å) and three longer (2.56 Å) Ce–H bond lengths. In the second Ce site, Ce is bonded in a distorted trigonal planar geometry to three equivalent Sn and three equivalent H atoms. All Ce–Sn bond lengths are 3.25 Å. All Ce–H bond lengths are 2.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.56 Å. The Zn–H bond length is 1.87 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to three equivalent Sn and one H atom. All Zn–Sn bond lengths are 2.57 Å. The Zn–H bond length is 1.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Zn atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Zn atoms. There are three inequivalent H sites. In the first H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids. In the second H site, H is bonded in a distorted trigonal planar geometry to three equivalent Ce atoms. In the third H site, H is bonded to three equivalent Ce and one Zn atom to form a mixture of distorted edge and corner-sharing HCe3Zn trigonal pyramids.

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 Sn3S by Materials Project

Sn3S is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Sn and four equivalent S atoms. All Sn–Sn bond lengths are 3.17 Å. All Sn–S bond lengths are 3.17 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. S is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuSn)2 by Materials Project

Lu(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. All Lu–Cu bond lengths are 3.34 Å. There are four shorter (3.24 Å) and four longer (3.64 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Cu, and four equivalent Sn atoms. All Cu–Cu bond lengths are 3.04 Å. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Lu and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.66 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Lu and four equivalent Cu atoms to form a mixture of distorted edge and face-sharing SnLu4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Lu and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn3 by Materials Project

LiSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Sn atoms to form LiSn12 cuboctahedra that share corners with four equivalent LiSn12 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with sixteen equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with eight equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and eight Sn atoms to form distorted SnLi4Sn8 cuboctahedra that share corners with twelve equivalent SnLi4Sn8 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with eight equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with ten equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(SnPd)2 by Materials Project

Eu(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.53 Å) and four longer (3.58 Å) Eu–Pd bond lengths. There are four shorter (3.59 Å) and four longer (3.60 Å) Eu–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CuSn)2 by Materials Project

PrCu2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.45 Å) Pr–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.59 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.62 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.54 Å) and four longer (2.67 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P by Materials Project

Sn3P is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent P atoms. All Sn–Sn bond lengths are 3.18 Å. All Sn–P bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. P is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗