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DOE OSTI2020

Materials Data on Cd2Fe3Cu10(SnSe4)5 by Materials Project

Fe3Cu10Cd2(SnSe4)5 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.43 Å. In the second Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are three inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.68 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.65 Å) Sn–Se bond lengths. In the third Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.61–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra.

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DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent SnSn12 cuboctahedra. All Mg–Sn bond lengths are 3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.51 Å. In the second Sn site, Sn is bonded to twelve Sn atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent MgSn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with twelve SnSn12 cuboctahedra, a faceface with one MgSn6 cuboctahedra, and faces with thirteen SnSn12 cuboctahedra. There are six shorter (3.32 Å) and three longer (3.45 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to twelve Sn atoms to form a mixture of corner, edge, and face-sharing SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sn5 by Materials Project

Yb3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.15–3.54 Å. In the second Yb site, Yb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.28–3.53 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and three Sn atoms. There are two shorter (3.06 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Yb and four Sn atoms. There are one shorter (3.20 Å) and one longer (3.36 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Yb and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaSn5 by Materials Project

Sr2CaSn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.41–3.68 Å. Ca is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.28–3.72 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent Sr, two equivalent Ca, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.06–3.37 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Sn atoms. The Sn–Sn bond length is 3.06 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Sr, one Ca, and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn5 by Materials Project

La3Sn5 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 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.67 Å. In the second 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 3.36–3.60 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five La and four Sn atoms. There are two shorter (3.08 Å) and two longer (3.28 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six La and four Sn atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Sn–Sn bond lengths. In the third 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 ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr and six Sn atoms. The Zr–Zr bond length is 3.30 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.24 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.07–3.43 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.07 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.23–3.42 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5(Sn5Rh2)2 by Materials Project

Sm5(Rh2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Sm–Rh bond lengths are 3.52 Å. There are eight shorter (3.26 Å) and four longer (3.56 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded to four equivalent Rh and eight Sn atoms to form face-sharing SmSn8Rh4 cuboctahedra. All Sm–Rh bond lengths are 3.31 Å. There are a spread of Sm–Sn bond distances ranging from 3.15–3.33 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Sm–Rh bond lengths are 3.63 Å. There are four shorter (3.50 Å) and six longer (3.60 Å) Sm–Sn bond lengths. Rh is bonded in a 5-coordinate geometry to five Sm and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.78 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Sm and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Sm and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlSn3 by Materials Project

TlSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing TlSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. There are two shorter (3.24 Å) and six longer (3.49 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. All Sn–Sn bond lengths are 3.49 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. Both Sn–Sn bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sn5 by Materials Project

Pr3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 3.20–3.59 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 3.32–3.61 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Pr and four Sn atoms. There are two shorter (3.09 Å) and two longer (3.28 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Pr and four Sn atoms. There are two shorter (3.09 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third 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 ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.44 Å. There are a spread of Zr–Sn bond distances ranging from 2.99–3.41 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are two shorter (2.99 Å) and two longer (3.36 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.07–3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are one shorter (3.08 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded to ten Zr and two equivalent Sn atoms to form a mixture of distorted edge and face-sharing SnZr10Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(Sn5Rh2)2 by Materials Project

Pr5(Rh2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Pr–Rh bond lengths are 3.54 Å. There are eight shorter (3.30 Å) and four longer (3.58 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Rh and eight Sn atoms to form distorted face-sharing PrSn8Rh4 cuboctahedra. All Pr–Rh bond lengths are 3.35 Å. There are two shorter (3.20 Å) and six longer (3.35 Å) Pr–Sn bond lengths. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Rh and ten Sn atoms. All Pr–Rh bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.53–3.63 Å. Rh is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.63–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSn2Rh by Materials Project

LaRhSn2 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 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All La–Rh bond lengths are 3.45 Å. There are a spread of La–Sn bond distances ranging from 3.54–3.74 Å. In the second La site, La is bonded in a 8-coordinate geometry to six equivalent Rh and nine Sn atoms. There are four shorter (3.50 Å) and two longer (3.59 Å) La–Rh bond lengths. There are a spread of La–Sn bond distances ranging from 3.25–3.54 Å. Rh is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to five La, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.86 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La, two equivalent Rh, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four La and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Sn4 by Materials Project

Ce5Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.17–3.36 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.69 Å. In the third Ce site, Ce is bonded to six Sn atoms to form distorted corner-sharing CeSn6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Ce–Sn bond distances ranging from 3.21–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2OF5 by Materials Project

Sn2OF5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.48 Å) and two longer (2.61 Å) Sn–F bond lengths. In the second Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.08 Å. There are two shorter (1.97 Å) and two longer (2.09 Å) Sn–F bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing SnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. Both Sn–O bond lengths are 2.09 Å. There are a spread of Sn–F bond distances ranging from 1.98–2.14 Å. O2- is bonded in a distorted trigonal planar geometry to three Sn+3.50+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sn+3.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Sn+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10SnP3 by Materials Project

Ni10SnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Sn and two equivalent P atoms. Both Ni–Sn bond lengths are 2.87 Å. Both Ni–P bond lengths are 2.25 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.51 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, two Sn, and two equivalent P atoms. The Ni–Ni bond length is 2.78 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.29 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.72 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to nine Ni, one Sn, and three equivalent P atoms. The Ni–Sn bond length is 2.54 Å. All Ni–P bond lengths are 2.40 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.45 Å. All Ni–P bond lengths are 2.36 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ni atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to fourteen Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn4 by Materials Project

La5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first 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 3.33–4.03 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.41 Å. In the third La site, La is bonded to six Sn atoms to form corner-sharing LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of La–Sn bond distances ranging from 3.31–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Sn2 by Materials Project

Li7Sn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–Sn bond lengths are 2.86 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and two equivalent Sn atoms. There are four shorter (2.72 Å) and four longer (2.79 Å) Li–Li bond lengths. Both Li–Sn bond lengths are 3.29 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li and four Sn atoms. Both Li–Li bond lengths are 2.68 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. There are two shorter (2.77 Å) and four longer (2.99 Å) Li–Li bond lengths. There are two shorter (2.88 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Sn atoms. There are two shorter (2.80 Å) and one longer (2.85 Å) Li–Li bond lengths. There are a spread of Li–Sn bond distances ranging from 2.87–3.21 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. All Li–Sn bond lengths are 2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to twelve Li atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiSn4Au3 by Materials Project

LiAu3Sn4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four Au and six Sn atoms to form distorted LiSn6Au4 tetrahedra that share corners with three equivalent SnAu4 tetrahedra and faces with six equivalent LiSn6Au4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.83 Å) Li–Au bond lengths. There are three shorter (3.18 Å) and three longer (3.22 Å) Li–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to one Li, one Au, and six Sn atoms. The Au–Au bond length is 2.93 Å. There are three shorter (2.84 Å) and three longer (2.96 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 8-coordinate geometry to one Au and seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.81–3.10 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to three equivalent Li and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.74–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the second Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with three equivalent LiSn6Au4 tetrahedra and corners with six equivalent SnAu4 tetrahedra. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.

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