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DOE OSTI2020

Materials Data on Ti3Sn5S12 by Materials Project

Ti3Sn5S12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.51 Å. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.36–2.54 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. There are five inequivalent Sn+2.40+ sites. In the first Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.02 Å. In the second Sn+2.40+ site, Sn+2.40+ 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 2.61–3.15 Å. In the third Sn+2.40+ site, Sn+2.40+ 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 2.63–3.10 Å. In the fourth Sn+2.40+ site, Sn+2.40+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.03 Å. In the fifth Sn+2.40+ site, Sn+2.40+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.56–2.59 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn+2.40+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Sn+2.40+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sn+2.40+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Sn+2.40+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Sn+2.40+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Sn+2.40+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Sn+2.40+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ti4+ and one Sn+2.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7Ir2Os by Materials Project

OsIr2Sn7 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are six shorter (2.78 Å) and two longer (2.79 Å) Os–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.79–2.81 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.78–2.83 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Os, one Ir, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.85–3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to three Ir and four Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to one Os, two Ir, and four Sn atoms. There are one shorter (2.85 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Os and three Ir atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Os and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11Sn10 by Materials Project

La11Sn10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.63 Å) and four longer (3.64 Å) La–Sn bond lengths. In the second La site, La is bonded to seven Sn atoms to form a mixture of distorted face and edge-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.15–3.83 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.23–3.76 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.47 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Sn6 by Materials Project

Ca7Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.17–3.37 Å. In the second Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 pentagonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with two equivalent CaSn7 pentagonal bipyramids, faces with two equivalent CaSn6 octahedra, and faces with three equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.62 Å. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share corners with four equivalent CaSn6 octahedra, corners with four equivalent CaSn7 pentagonal bipyramids, and faces with four equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ca–Sn bond distances ranging from 3.13–3.62 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.91 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Na2Li5Sn4 by Materials Project

Na2Li5Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 11-coordinate geometry to five Li and six Sn atoms. There are a spread of Na–Li bond distances ranging from 3.01–3.12 Å. There are three shorter (3.34 Å) and three longer (3.56 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a distorted q6 geometry to three equivalent Li and six Sn atoms. All Na–Li bond lengths are 2.88 Å. There are three shorter (3.18 Å) and three longer (3.23 Å) Na–Sn bond lengths. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.76 Å. All Li–Sn bond lengths are 3.05 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Sn atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.92 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Na, one Li, and six Sn atoms. There are three shorter (3.15 Å) and three longer (3.25 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. There are one shorter (2.94 Å) and three longer (3.00 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded to four Li atoms to form distorted corner-sharing SnLi4 tetrahedra. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Na and six Li atoms. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Li, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbSn3 by Materials Project

BaYbSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.82 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 3.52–3.91 Å. Yb is bonded in a 6-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Ba, two equivalent Yb, and three Sn atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Yb, and two Sn atoms. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Yb, and three Sn atoms. The Sn–Sn bond length is 3.11 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Yb, and four Sn atoms. The Sn–Sn bond length is 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Sn5 by Materials Project

Nd2Sn5 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 to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.30–3.42 Å. In the second 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 3.27–3.59 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Nd and six Sn atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sn5 by Materials Project

Pr2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Sn atoms to form a mixture of corner and face-sharing PrSn12 cuboctahedra. There are a spread of Pr–Sn bond distances ranging from 3.31–3.42 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.29–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four Pr and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Pd13 by Materials Project

Pd13Sn9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.05 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.90 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.06 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.94 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–2.93 Å. In the fourth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–2.99 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.06 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.93 Å. In the sixth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. Both Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–3.00 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.90 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.80–3.33 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Sn5 by Materials Project

Sm2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sn atoms to form a mixture of corner and face-sharing SmSn12 cuboctahedra. There are a spread of Sm–Sn bond distances ranging from 3.28–3.40 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.25–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Sm and six Sn atoms. There are four shorter (3.28 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Sm and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sn5 by Materials Project

La2Sn5 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 ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.30–3.60 Å. In the second La site, La is bonded to twelve Sn atoms to form a mixture of face and corner-sharing LaSn12 cuboctahedra. There are a spread of La–Sn bond distances ranging from 3.34–3.45 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.34 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four La and six Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn17Os4 by Materials Project

Os4Sn17 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Os sites. In the first Os site, Os is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.77–3.07 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Os–Sn bond distances ranging from 2.71–2.90 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms. In the eighth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the tenth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Os atoms. In the eleventh Sn site, Sn is bonded in a 2-coordinate geometry to two Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Cr(Co2Sn)5 by Materials Project

CrMn4(Co2Sn)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Sn atoms. There are six shorter (2.59 Å) and two longer (2.60 Å) Cr–Co bond lengths. All Cr–Sn bond lengths are 2.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. All Mn–Sn bond lengths are 2.99 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Cr bond lengths are 2.59 Å. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3(SnPd2)4 by Materials Project

Tm3Y(Pd2Sn)4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TlSn3 by Materials Project

Na5TlSn3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.18–3.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to one Tl and four Sn atoms. The Na–Tl bond length is 3.34 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to two equivalent Tl and three Sn atoms. There are one shorter (3.23 Å) and one longer (3.40 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.17–3.39 Å. In the fourth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Tl and five Sn atoms. There are one shorter (3.24 Å) and one longer (3.76 Å) Na–Tl bond lengths. There are a spread of Na–Sn bond distances ranging from 3.19–3.66 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Tl and five Sn atoms. The Na–Tl bond length is 3.24 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.69 Å. Tl is bonded in a 9-coordinate geometry to six Na and three Sn atoms. There are two shorter (3.18 Å) and one longer (3.21 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Tl, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sn5 by Materials Project

Dy2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two 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 3.17–3.43 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 3.20–3.56 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Dy and five equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (3.12 Å) Sn–Sn bond lengths. 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 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiSn4 by Materials Project

ErNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.20–3.46 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 2.65–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.15 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.09 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSn4 by Materials Project

HoNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.21–3.47 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 2.65–2.77 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.09 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗