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DOE OSTI2020

Materials Data on La3Co2Sn7 by Materials Project

La3Co2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Co and twelve Sn atoms. Both La–Co bond lengths are 3.53 Å. There are four shorter (3.29 Å) and eight longer (3.42 Å) La–Sn bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.58 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.54 Å) Co–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni2Sn7 by Materials Project

La3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.43–3.57 Å. In the second La site, La is bonded to two equivalent Ni and twelve Sn atoms to form a mixture of distorted corner and face-sharing LaNi2Sn12 cuboctahedra. Both La–Ni bond lengths are 3.56 Å. There are four shorter (3.29 Å) and eight longer (3.40 Å) La–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.56 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn23 by Materials Project

(K)3KSn23 is Matlockite-derived structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one KSn23 framework. In the KSn23 framework, K is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 4.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one K and four Sn atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn4 tetrahedra. All Sn–Sn bond lengths are 2.95 Å. In the third Sn site, Sn is bonded to four Sn atoms to form distorted corner-sharing SnSn4 tetrahedra. The Sn–Sn bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn5 by Materials Project

Sr3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.42–3.65 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.43–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and four Sn atoms. There are two shorter (3.13 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sn5 by Materials Project

Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sn23 by Materials Project

Cs4Sn23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve Sn atoms. There are eight shorter (4.29 Å) and four longer (4.50 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (4.06 Å) and twelve longer (4.19 Å) Cs–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.01 Å. In the second Sn site, Sn is bonded to four equivalent Cs and four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnCs4Sn4 tetrahedra. In the third Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSn4 by Materials Project

LuNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.19–3.43 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.67–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ni2Sn7 by Materials Project

Ce3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Sn atoms. Both Ce–Ni bond lengths are 3.48 Å. There are a spread of Ce–Sn bond distances ranging from 3.26–3.35 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.62 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.51 Å. Ni is bonded in a 5-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.54 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn4 by Materials Project

SrSn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.48–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Sr and eight Sn atoms. There are four shorter (3.32 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and six Sn atoms. Both Sn–Sn bond lengths are 3.46 Å. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr and six Sn atoms. There are one shorter (2.95 Å) and two longer (3.11 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.72–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight S2- atoms to form distorted CaS8 hexagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 trigonal bipyramid, edges with four CaS7 pentagonal bipyramids, an edgeedge with one SnS4 tetrahedra, and a faceface with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–S bond distances ranging from 2.78–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, corners with two SnS4 trigonal pyramids, and edges with two CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.77–3.21 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, edges with three CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Ca–S bond distances ranging from 2.83–3.11 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–2.86 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.20 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.31 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.23 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, edges with two CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–S bond distances ranging from 2.73–3.38 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS4 trigonal pyramid. There are a spread of Ca–S bond distances ranging from 2.71–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, an edgeedge with one SnS6 octahedra, an edgeedge with one CaS7 pentagonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–S bond distances ranging from 2.79–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS8 hexagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.85–3.08 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.68–3.03 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, and edges with two CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.78–2.86 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–S bond distances ranging from 2.78–3.16 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, corners with two SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–S bond distances ranging from 2.79–3.14 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.19 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one CaS6 octahedra, a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 62–76°. There are a spread of Ca–S bond distances ranging from 2.82–2.96 Å. There are eighteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, and a cornercorner with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Sn–S bond distances ranging from 2.40–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, an edgeedge with one CaS7 pentagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sn–S bond distances ranging from 2.54–2.84 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS7 pentagonal bipyramids and corners with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.67 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.74 Å. In the sixth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–S bond distances ranging from 2.42–2.51 Å. In the seventh Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eighth Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–2.67 Å. In the ninth Sn4+ site, Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.85 Å. In the tenth Sn4+ site, Sn4+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. In the twelfth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.45–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–3.06 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, and a faceface with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Sn–S bond distances ranging from 2.43–2.48 Å. In the fifteenth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.60 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one CaS5 trigonal bipyramid, and an edgeedge with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.38–2.51 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one SnS4 tetrahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Sn–S bond distances ranging from 2.46–2.85 Å. In the eighteenth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–2.75 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn4 by Materials Project

La3Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first 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 3.35–3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Tl2Sn3O10 by Materials Project

Ba2Ca2Tl2Sn3O10 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Ca2Tl2Sn3O10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent SnO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.36–2.96 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.55 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.40–2.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.42 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids and corners with four equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.98–2.10 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.99–2.12 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Tl1+, and one Sn+3.33+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 16°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2(ZnSn2)3 by Materials Project

Ca2Zn3Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are four shorter (3.43 Å) and two longer (3.49 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.51 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six Zn and eight Sn atoms. There are two shorter (3.50 Å) and four longer (3.58 Å) Ca–Zn bond lengths. There are a spread of Ca–Sn bond distances ranging from 3.29–3.54 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four Ca and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are one shorter (2.66 Å) and four longer (2.75 Å) Zn–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two Ca, one Zn, and three equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four Ca and five Zn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ca and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Sn atoms to form distorted MgMg5Sn7 cuboctahedra that share corners with nine equivalent MgMg5Sn7 cuboctahedra, corners with nine equivalent SnMg8Sn4 cuboctahedra, edges with eight SnMg7Sn5 cuboctahedra, edges with ten MgMg5Sn7 cuboctahedra, faces with nine MgMg5Sn7 cuboctahedra, and faces with eleven SnMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.24–3.28 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with eighteen SnMg7Sn5 cuboctahedra, edges with four equivalent SnMg8Sn4 cuboctahedra, edges with fourteen MgMg5Sn7 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.23–3.29 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg and four Sn atoms to form distorted SnMg8Sn4 cuboctahedra that share corners with eighteen equivalent MgMg5Sn7 cuboctahedra, edges with four equivalent MgMg4Sn8 cuboctahedra, edges with fourteen SnMg7Sn5 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg8Sn4 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra. There are two shorter (3.24 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg7Sn5 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2NiSn6 by Materials Project

Dy2NiSn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. 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. Ni is bonded in a body-centered cubic geometry to eight Sn atoms. There are four shorter (2.71 Å) and four longer (2.72 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. There are one shorter (3.12 Å) and four longer (3.13 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(Sn5Rh2)2 by Materials Project

Ce5Rh4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Ce–Rh bond lengths are 3.51 Å. There are eight shorter (3.24 Å) and four longer (3.56 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight Sn atoms to form face-sharing CeSn8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.29 Å. There are two shorter (3.16 Å) and six longer (3.34 Å) Ce–Sn bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Ce–Rh bond lengths are 3.65 Å. There are a spread of Ce–Sn bond distances ranging from 3.48–3.60 Å. Rh is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.63–2.74 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.74 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Ce and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn5 by Materials Project

Ce3Sn5 crystallizes in the orthorhombic Cmcm 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 nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.14–3.58 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.26–3.51 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.24 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ce and four Sn atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Ce and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ni2Sn7 by Materials Project

Nd3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Sn atoms. Both Nd–Ni bond lengths are 3.53 Å. There are a spread of Nd–Sn bond distances ranging from 3.29–3.40 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.64 Å. There are a spread of Nd–Sn bond distances ranging from 3.42–3.52 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.58 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Nd atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni 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 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.89 Å.

36 MATERIALS SCIENCE↗