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DOE OSTI2020

Materials Data on Na10Sn4Au13 by Materials Project

Na10Au13Sn4 is beta Uranium-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to four Na, nine Au, and three Sn atoms. There are a spread of Na–Na bond distances ranging from 3.24–3.58 Å. There are a spread of Na–Au bond distances ranging from 3.23–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.42–3.51 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.11 Å. There are a spread of Na–Au bond distances ranging from 3.21–3.44 Å. All Na–Sn bond lengths are 3.38 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, seven Au, and three Sn atoms. There are a spread of Na–Au bond distances ranging from 3.15–3.27 Å. There are one shorter (3.36 Å) and two longer (3.48 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 10-coordinate geometry to three Na, seven Au, and three Sn atoms. The Na–Na bond length is 3.32 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.35 Å. There are two shorter (3.40 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to nine Au and two equivalent Sn atoms. There are a spread of Na–Au bond distances ranging from 3.17–3.24 Å. Both Na–Sn bond lengths are 3.22 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to five Na, eight Au, and two equivalent Sn atoms. There are one shorter (2.99 Å) and two longer (3.42 Å) Na–Na bond lengths. There are four shorter (3.28 Å) and four longer (3.35 Å) Na–Au bond lengths. Both Na–Sn bond lengths are 3.37 Å. In the seventh Na site, Na is bonded in a 10-coordinate geometry to three Na, ten Au, and two equivalent Sn atoms. The Na–Na bond length is 3.20 Å. There are a spread of Na–Au bond distances ranging from 3.17–3.43 Å. Both Na–Sn bond lengths are 3.56 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to one Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.08 Å. Both Na–Sn bond lengths are 3.22 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to three Na, four equivalent Au, and two equivalent Sn atoms. All Na–Au bond lengths are 3.04 Å. Both Na–Sn bond lengths are 3.19 Å. There are eight inequivalent Au sites. In the first Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with four equivalent SnNa7Au5 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.85–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Sn atoms. There are a spread of Au–Au bond distances ranging from 2.87–3.24 Å. There are one shorter (2.73 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.70 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.69 Å. In the fifth Au site, Au is bonded to seven Na, three Au, and two Sn atoms to form distorted AuNa7Sn2Au3 cuboctahedra that share a cornercorner with one AuNa7Sn2Au3 cuboctahedra, corners with two equivalent SnNa7Au5 cuboctahedra, edges with three equivalent AuNa7Sn2Au3 cuboctahedra, faces with two equivalent AuNa7Sn2Au3 cuboctahedra, and faces with two equivalent SnNa7Au5 cuboctahedra. There are one shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.81 Å) and one longer (2.93 Å) Au–Sn bond lengths. In the sixth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Sn atom. The Au–Sn bond length is 2.72 Å. In the seventh Au site, Au is bonded in a 6-coordinate geometry to three Na, five Au, and two equivalent Sn atoms. The Au–Au bond length is 2.77 Å. Both Au–Sn bond lengths are 3.09 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to seven Na, three Au, and two Sn atoms. The Au–Au bond length is 3.06 Å. There are one shorter (2.73 Å) and one longer (2.80 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Na and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the third Sn site, Sn is bonded to seven Na and five Au atoms to form distorted SnNa7Au5 cuboctahedra that share corners with five AuAu12 cuboctahedra, edges with two equivalent SnNa7Au5 cuboctahedra, and faces with four equivalent AuNa7Sn2Au3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sn by Materials Project

Cu3Sn is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are fourteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.61–2.98 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–2.98 Å. There are two shorter (2.76 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to eight Cu and four equivalent Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–3.00 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with eight SnCu12 cuboctahedra, corners with ten CuCu8Sn4 cuboctahedra, edges with eighteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.59–3.01 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with six SnCu12 cuboctahedra, corners with twelve CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.97 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.96 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.68–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.98 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.64 Å. There are three shorter (2.77 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.63–2.83 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.77 Å. In the twelfth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.62–2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. In the thirteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.86 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded to eight Cu and four Sn atoms to form distorted CuCu8Sn4 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with four SnCu12 cuboctahedra, and faces with sixteen CuCu8Sn4 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.89 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.75–2.77 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the second Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the third Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, edges with five SnCu12 cuboctahedra, edges with thirteen CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra. In the fourth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with four SnCu12 cuboctahedra, corners with fourteen CuCu8Sn4 cuboctahedra, an edgeedge with one SnCu12 cuboctahedra, edges with seventeen CuCu8Sn4 cuboctahedra, faces with eight SnCu12 cuboctahedra, and faces with twelve CuCu8Sn4 cuboctahedra. In the fifth Sn site, Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn4 cuboctahedra, edges with six SnCu12 cuboctahedra, edges with twelve CuCu8Sn4 cuboctahedra, faces with six SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn2Bi by Materials Project

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Cu11Sn8 by Materials Project

Yb5Cu11Sn8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to ten Cu and six Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.00–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.31 Å. In the second Yb site, Yb is bonded in a 3-coordinate geometry to eight Cu and eight Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.07–3.50 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to seven Cu and seven Sn atoms. There are a spread of Yb–Cu bond distances ranging from 3.03–3.34 Å. There are a spread of Yb–Sn bond distances ranging from 3.27–3.58 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.65–2.70 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to four Yb and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.75 Å. In the third Cu site, Cu is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are two shorter (2.56 Å) and two longer (2.73 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Yb, three Cu, and four Sn atoms. There are one shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.79 Å. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to three equivalent Yb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.65 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Yb, three Cu, and three Sn atoms. There are one shorter (2.60 Å) and two longer (2.63 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to five Yb and five Cu atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Yb, five Cu, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four Yb, six Cu, and one Sn atom. In the fourth Sn site, Sn is bonded to five Yb, six Cu, and one Sn atom to form distorted face-sharing SnYb5Cu6Sn cuboctahedra. The Sn–Sn bond length is 2.88 Å. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Sn5(PO4)6 by Materials Project

Li5Sn5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.22 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.94 Å. There are five inequivalent Sn+2.60+ sites. In the first Sn+2.60+ site, Sn+2.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.32 Å. In the second Sn+2.60+ site, Sn+2.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.33–2.77 Å. In the third Sn+2.60+ site, Sn+2.60+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.09 Å. In the fourth Sn+2.60+ site, Sn+2.60+ is bonded to six O2- atoms to form distorted SnO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.18–2.40 Å. In the fifth Sn+2.60+ site, Sn+2.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.79 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.60+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.60+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sn+2.60+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sn+2.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sn+2.60+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.60+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+2.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn+2.60+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sn+2.60+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, two Sn+2.60+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.60+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, two Sn+2.60+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.60+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.60+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.60+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(SnPd)5 by Materials Project

Nd3(PdSn)5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.11–3.31 Å. There are a spread of Nd–Sn bond distances ranging from 3.28–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to seven Pd and eight Sn atoms. There are a spread of Nd–Pd bond distances ranging from 2.92–3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.32–3.60 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to six Pd and four Sn atoms. There are a spread of Nd–Pd bond distances ranging from 3.09–3.29 Å. There are two shorter (3.29 Å) and two longer (3.39 Å) Nd–Sn bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.90–3.06 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.81 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.82 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to four Nd and four Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.71–2.87 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to four Nd, one Pd, and five Sn atoms. The Pd–Pd bond length is 2.91 Å. There are a spread of Pd–Sn bond distances ranging from 2.72–3.01 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Nd, three Pd, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Nd, four Pd, and one Sn atom. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd, six Pd, and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Nd and four equivalent Pd atoms. In the sixth Sn site, Sn is bonded to four equivalent Nd, four equivalent Pd, and four Sn atoms to form distorted face-sharing SnNd4Sn4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Sn5 by Materials Project

Li22Sn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.54 Å. All Li–Sn bond lengths are 3.00 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.71 Å) and four longer (2.79 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.58 Å) and four longer (2.81 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.60 Å. All Li–Sn bond lengths are 2.84 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to eight Li and three equivalent Sn atoms. There are a spread of Li–Li bond distances ranging from 2.79–3.16 Å. All Li–Sn bond lengths are 3.22 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to six Li and three Sn atoms. There are a spread of Li–Li bond distances ranging from 2.81–2.96 Å. There are two shorter (2.87 Å) and one longer (3.06 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a 1-coordinate geometry to three Li and three Sn atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Li–Li bond lengths. There are one shorter (2.87 Å) and two longer (3.13 Å) Li–Sn bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to two Li and two Sn atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Li–Sn bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the eleventh Li site, Li is bonded in a 2-coordinate geometry to three Li and three Sn atoms. All Li–Li bond lengths are 2.83 Å. There are a spread of Li–Sn bond distances ranging from 2.82–3.11 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.82 Å. All Li–Sn bond lengths are 2.91 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. All Li–Li bond lengths are 2.69 Å. There are one shorter (2.88 Å) and three longer (2.93 Å) Li–Sn bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are one shorter (2.91 Å) and three longer (3.19 Å) Li–Sn bond lengths. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are one shorter (2.91 Å) and three longer (3.14 Å) Li–Sn bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Sn atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sn13 by Materials Project

Dy5Sn13 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.21–3.52 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.45 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of corner and face-sharing DySn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.39 Å) Dy–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.92 Å) and four longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.14 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the seventh Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnAu by Materials Project

CaAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.23–3.42 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.42 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are a spread of Ca–Sn bond distances ranging from 3.41–3.47 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.26–3.46 Å. There are a spread of Ca–Sn bond distances ranging from 3.31–3.43 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.20–3.47 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.44 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Ca–Au bond distances ranging from 3.43–3.53 Å. There are three shorter (3.29 Å) and three longer (3.30 Å) Ca–Sn bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.04 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–2.98 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.78–3.06 Å. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. The Au–Au bond length is 3.32 Å. There are one shorter (2.77 Å) and two longer (2.79 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three Sn atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Ca, three Au, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Sn4 by Materials Project

Li17Sn4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Sn atoms. Both Li–Li bond lengths are 2.80 Å. There are one shorter (2.88 Å) and two longer (3.00 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. There are a spread of Li–Li bond distances ranging from 2.63–3.00 Å. There are a spread of Li–Sn bond distances ranging from 2.99–3.17 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. Both Li–Li bond lengths are 2.81 Å. There are two shorter (2.89 Å) and one longer (2.94 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.80 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.01 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.83 Å. All Li–Sn bond lengths are 2.88 Å. In the sixth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. The Li–Li bond length is 2.54 Å. There are one shorter (2.92 Å) and three longer (3.12 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. All Li–Li bond lengths are 2.87 Å. There are three shorter (2.95 Å) and one longer (3.03 Å) Li–Sn bond lengths. In the eighth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.81 Å. There are one shorter (2.86 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the ninth Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Sn atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Li–Li bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Li–Sn bond lengths. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.98 Å. In the eleventh Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Sn bond lengths are 2.85 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.96 Å. All Li–Sn bond lengths are 2.99 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.90 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to thirteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to fourteen Li atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSn2 by Materials Project

Li2CuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven equivalent Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li, two equivalent Cu, and seven Sn atoms. Both Li–Li bond lengths are 2.92 Å. Both Li–Cu bond lengths are 2.66 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Cu, and two equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.13 Å) Sn–Li bond lengths. Both Sn–Cu bond lengths are 2.63 Å. Both Sn–Sn bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sn9Au7 by Materials Project

Sr4Au7Sn9 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to six Au and ten Sn atoms. There are four shorter (3.66 Å) and two longer (3.83 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.66–3.83 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.61 Å) and four longer (3.71 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.63–3.81 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to six Au and ten Sn atoms. There are four shorter (3.66 Å) and two longer (3.83 Å) Sr–Au bond lengths. There are a spread of Sr–Sn bond distances ranging from 3.66–3.83 Å. There are seven inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.68 Å) and four longer (2.85 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. All Au–Sr bond lengths are 3.71 Å. There are one shorter (2.71 Å) and four longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.68 Å) and four longer (2.85 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are one shorter (2.71 Å) and four longer (2.83 Å) Au–Sn bond lengths. In the fifth Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Au–Sn bond lengths are 2.81 Å. In the sixth Au site, Au is bonded to four Sr and eight Sn atoms to form distorted AuSr4Sn8 tetrahedra that share corners with four equivalent AuSr4Sn8 tetrahedra, corners with twelve SnSr4Au4 tetrahedra, edges with two equivalent SnSr4Au4 tetrahedra, faces with four equivalent SnSr4Sn4Au4 cuboctahedra, and faces with four equivalent AuSr4Sn8 tetrahedra. There are four shorter (2.91 Å) and four longer (3.41 Å) Au–Sn bond lengths. In the seventh Au site, Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Au–Sn bond lengths are 2.81 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four equivalent Sr, three Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr and five Au atoms. In the third Sn site, Sn is bonded to four Sr and four Au atoms to form distorted SnSr4Au4 tetrahedra that share corners with two equivalent SnSr4Sn4Au4 cuboctahedra, corners with four equivalent AuSr4Sn8 tetrahedra, an edgeedge with one SnSr4Sn4Au4 cuboctahedra, edges with four equivalent SnSr4Au4 tetrahedra, and faces with four equivalent SnSr4Au4 tetrahedra. In the fourth Sn site, Sn is bonded to four Sr and four Au atoms to form distorted SnSr4Au4 tetrahedra that share corners with four equivalent SnSr4Sn4Au4 cuboctahedra, corners with two equivalent AuSr4Sn8 tetrahedra, an edgeedge with one AuSr4Sn8 tetrahedra, edges with four equivalent SnSr4Au4 tetrahedra, and faces with four equivalent SnSr4Au4 tetrahedra. In the fifth Sn site, Sn is bonded to four Sr, four equivalent Au, and four equivalent Sn atoms to form SnSr4Sn4Au4 cuboctahedra that share corners with four equivalent SnSr4Sn4Au4 cuboctahedra, corners with twelve SnSr4Au4 tetrahedra, edges with two equivalent SnSr4Au4 tetrahedra, faces with four equivalent SnSr4Sn4Au4 cuboctahedra, and faces with four equivalent AuSr4Sn8 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sn3 by Materials Project

Pr2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.78 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.81 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.24–3.63 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.16–3.64 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Pr and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.33 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Pr and two Sn atoms. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two Sn atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six Pr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sn3 by Materials Project

Ce2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.74 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.77 Å. In the third Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.60 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.12–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Ce and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.28 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to six Ce and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sn3 by Materials Project

La2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.82 Å. In the second La site, La is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.32–3.85 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.67 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.09–3.39 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six La and two Sn atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NiSn7 by Materials Project

Nd3NiSn7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.31–3.42 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.60 Å. There are a spread of Nd–Sn bond distances ranging from 3.38–3.64 Å. In the third Nd site, Nd is bonded to one Ni and twelve Sn atoms to form a mixture of distorted face and corner-sharing NdNiSn12 cuboctahedra. The Nd–Ni bond length is 3.50 Å. There are a spread of Nd–Sn bond distances ranging from 3.25–3.45 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.54 Å) Ni–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.43 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. Both Sn–Sn bond lengths are 3.42 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn2Au by Materials Project

Li2AuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four Sn atoms. All Au–Sn bond lengths are 2.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Sn bond lengths are 3.00 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Au bond lengths are 2.78 Å. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Au bond lengths are 2.78 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10Sn5P3 by Materials Project

Ni10Sn5P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.55 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.77 Å. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.74 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. The Ni–P bond length is 2.20 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.59–2.66 Å. The Ni–P bond length is 2.28 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.68–2.84 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.46 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.90 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted linear geometry to four Sn and two equivalent P atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.24 Å. In the ninth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.69 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the eleventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.38 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

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