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DOE OSTI2020

Materials Data on Ce2(TlSn)3 by Materials Project

Ce2(TlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Tl and six Sn atoms to form CeTl6Sn6 cuboctahedra that share corners with twelve equivalent CeTl6Sn6 cuboctahedra, edges with twelve TlCe4Tl4Sn4 cuboctahedra, faces with six equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Tl4Sn4 cuboctahedra. There are a spread of Ce–Tl bond distances ranging from 3.35–3.50 Å. There are two shorter (3.31 Å) and four longer (3.38 Å) Ce–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with four equivalent TlCe4Tl4Sn4 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Sn8 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with eight TlCe4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å. All Tl–Sn bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to four equivalent Ce and eight Sn atoms to form TlCe4Sn8 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Tl4Sn4 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Sn8 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.37 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with ten TlCe4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Tl, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(CuSn)4 by Materials Project

GdLa(CuSn)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Gd–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.57 Å) Gd–Sn bond lengths. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.45 Å) La–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.59 Å) La–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Gd and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent La, and four Sn atoms. All Cu–Sn bond lengths are 2.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Gd and five Cu atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent La, and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.24–3.87 Å. There are a spread of Sr–Sn bond distances ranging from 3.48–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.25–3.80 Å. All Sr–Sn bond lengths are 3.74 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Sr, five Au, and one Sn atom. There are a spread of Au–Au bond distances ranging from 2.83–3.20 Å. The Au–Sn bond length is 2.90 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Sr, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.06 Å. There are a spread of Au–Sn bond distances ranging from 2.79–2.87 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. The Au–Au bond length is 2.90 Å. There are one shorter (2.82 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn2Au3 by Materials Project

Yb2Au3Sn2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to seven Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.43 Å. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to six equivalent Au and six equivalent Sn atoms to form distorted face-sharing YbSn6Au6 cuboctahedra. All Yb–Au bond lengths are 3.26 Å. All Yb–Sn bond lengths are 3.40 Å. In the third Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight Au and six equivalent Sn atoms. There are six shorter (3.00 Å) and two longer (3.08 Å) Yb–Au bond lengths. All Yb–Sn bond lengths are 3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.89 Å) and three longer (3.00 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Yb and three equivalent Sn atoms. All Au–Sn bond lengths are 2.80 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to four Yb and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (3.09 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Yb and four Au atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to six Yb and seven Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoSn2 by Materials Project

FeCoSn2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Fe bond lengths are 2.58 Å. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a distorted q6 geometry to four Co and six Sn atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Fe–Co bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Fe–Sn bond lengths. In the third Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. Both Fe–Co bond lengths are 2.68 Å. There are four shorter (2.65 Å) and two longer (2.68 Å) Fe–Sn bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Fe, one Co, and six Sn atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Sn bond distances ranging from 2.58–2.65 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Fe, two equivalent Co, and six Sn atoms. There are four shorter (2.65 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Fe and four Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Fe and two equivalent Co atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to three Fe and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSnPd2 by Materials Project

Pd2CuSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdCu4Sn4Pd4 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.94 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdSn4Pd8 cuboctahedra, edges with eight CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Pd–Pd bond lengths. There are two shorter (2.80 Å) and two longer (2.85 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted PdCu2Sn4Pd6 cuboctahedra that share corners with four equivalent PdCu2Sn4Pd6 cuboctahedra, corners with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdCu4Sn4Pd4 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. Both Pd–Pd bond lengths are 2.97 Å. Both Pd–Cu bond lengths are 2.78 Å. All Pd–Sn bond lengths are 2.82 Å. In the fourth Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form PdCu4Sn4Pd4 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu2Sn4Pd6 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight CuSn4Pd8 cuboctahedra. All Pd–Cu bond lengths are 2.80 Å. All Pd–Sn bond lengths are 2.84 Å. In the fifth Pd site, Pd is bonded to four Pd, four Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve PdCu4Sn4Pd4 cuboctahedra, edges with eight PdCu2Sn4Pd6 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdSn4Pd8 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pd–Cu bond lengths. All Pd–Sn bond lengths are 2.81 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Pd and four equivalent Sn atoms to form CuSn4Pd8 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu2Sn4Pd6 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdSn4Pd8 cuboctahedra. All Cu–Sn bond lengths are 2.82 Å. In the second Cu site, Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuSn4Pd8 cuboctahedra, corners with eight PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra. All Cu–Cu bond lengths are 2.81 Å. All Cu–Sn bond lengths are 2.84 Å. In the third Cu site, Cu is bonded to six Pd, two equivalent Cu, and four equivalent Sn atoms to form distorted CuCu2Sn4Pd6 cuboctahedra that share corners with four equivalent CuCu2Sn4Pd6 cuboctahedra, corners with eight equivalent PdCu2Sn4Pd6 cuboctahedra, edges with four equivalent CuSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with twelve PdSn4Pd8 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six CuCu4Sn4Pd4 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra. All Cu–Sn bond lengths are 2.84 Å. Sn is bonded to eight Pd and four Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight CuSn4Pd8 cuboctahedra, edges with sixteen PdSn4Pd8 cuboctahedra, faces with four CuSn4Pd8 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdSn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mg2Mn4Be6Si9(SnO13)3 by Materials Project

Na3Mg2Be6Mn4Si9(SnO13)3 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.49 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.75 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.54–1.74 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.55–1.73 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two MnO6 octahedra. There are a spread of Be–O bond distances ranging from 1.54–1.74 Å. There are five inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.16–2.19 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.15–2.20 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mn–O bond distances ranging from 2.13–2.19 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two MgO6 octahedra, corners with two MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Sn–O bond distances ranging from 2.01–2.11 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three MnO6 octahedra, and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two SnO6 octahedra, corners with two BeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two SnO6 octahedra, corners with three MnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with two MnO6 octahedra, corners with two SnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three MnO6 octahedra, and corners with two BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Na1+, one Mg2+, one Sn+3.33+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing ONaMgSiSn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USnRh by Materials Project

URhSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Rh and six Sn atoms. There are four shorter (3.01 Å) and one longer (3.08 Å) U–Rh bond lengths. There are two shorter (3.17 Å) and four longer (3.37 Å) U–Sn bond lengths. In the second U site, U is bonded in a 11-coordinate geometry to five Rh and six Sn atoms. There are a spread of U–Rh bond distances ranging from 3.00–3.09 Å. There are a spread of U–Sn bond distances ranging from 3.17–3.38 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six U and three Sn atoms. All Rh–Sn bond lengths are 2.80 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three U and six Sn atoms. All Rh–Sn bond lengths are 2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six U, four Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.21 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six U, four Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InSn)3 by Materials Project

Y2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Sn atoms to form YIn6Sn6 cuboctahedra that share corners with twelve equivalent YIn6Sn6 cuboctahedra, edges with twelve InY4In2Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with six equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with six SnY4In4Sn4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.33 Å) Y–In bond lengths. There are a spread of Y–Sn bond distances ranging from 3.30–3.33 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Sn atoms to form distorted InY4In2Sn6 cuboctahedra that share corners with twelve equivalent InY4In2Sn6 cuboctahedra, edges with four equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.31 Å. There are a spread of In–Sn bond distances ranging from 3.31–3.33 Å. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted InY4In4Sn4 cuboctahedra that share corners with four equivalent InY4In4Sn4 cuboctahedra, corners with eight equivalent SnY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with four equivalent SnY4In4Sn4 cuboctahedra, corners with eight equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In8 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with eight SnY4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight In atoms to form SnY4In8 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In8 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with sixteen InY4In2Sn6 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with four equivalent InY4In2Sn6 cuboctahedra, and faces with ten SnY4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Co3NiSn4 by Materials Project

Ti8Co3NiSn4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Co and four equivalent Sn atoms. All Ti–Co bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four Sn atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.79 Å. All Ti–Sn bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent Sn atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. All Ti–Sn bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn3Au8 by Materials Project

Sr3Au8Sn3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.29–3.73 Å. There are a spread of Sr–Sn bond distances ranging from 3.38–3.69 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.28–3.82 Å. All Sr–Sn bond lengths are 3.76 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. There are a spread of Au–Au bond distances ranging from 2.84–3.07 Å. There are one shorter (2.88 Å) and two longer (3.09 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Sr, three Au, and three Sn atoms. The Au–Au bond length is 3.21 Å. There are two shorter (2.77 Å) and one longer (2.83 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to four Sr, four Au, and two Sn atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Sr and five Au atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InSn)3 by Materials Project

La2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six In and six Sn atoms to form LaIn6Sn6 cuboctahedra that share corners with twelve equivalent LaIn6Sn6 cuboctahedra, edges with twelve InLa4In2Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with six equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with six SnLa4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.42 Å) La–In bond lengths. There are four shorter (3.36 Å) and two longer (3.42 Å) La–Sn bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent La, two equivalent In, and six Sn atoms to form distorted InLa4In2Sn6 cuboctahedra that share corners with twelve equivalent InLa4In2Sn6 cuboctahedra, edges with four equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.38 Å. There are two shorter (3.38 Å) and four longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted InLa4In4Sn4 cuboctahedra that share corners with four equivalent InLa4In4Sn4 cuboctahedra, corners with eight equivalent SnLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with four equivalent SnLa4In4Sn4 cuboctahedra, corners with eight equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In8 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with eight SnLa4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent La and eight In atoms to form SnLa4In8 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In8 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with sixteen InLa4In2Sn6 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with four equivalent InLa4In2Sn6 cuboctahedra, and faces with ten SnLa4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(InSn)3 by Materials Project

Nd2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd is bonded to six In and six Sn atoms to form NdIn6Sn6 cuboctahedra that share corners with twelve equivalent NdIn6Sn6 cuboctahedra, edges with twelve InNd4In2Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with six equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with six SnNd4In4Sn4 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.39 Å) Nd–In bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.33–3.38 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd, two equivalent In, and six Sn atoms to form distorted InNd4In2Sn6 cuboctahedra that share corners with twelve equivalent InNd4In2Sn6 cuboctahedra, edges with four equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with twelve SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.35 Å. There are four shorter (3.36 Å) and two longer (3.37 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted InNd4In4Sn4 cuboctahedra that share corners with four equivalent InNd4In4Sn4 cuboctahedra, corners with eight equivalent SnNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In4Sn4 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.36 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with four equivalent SnNd4In4Sn4 cuboctahedra, corners with eight equivalent InNd4In4Sn4 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In8 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six InNd4In2Sn6 cuboctahedra, and faces with eight SnNd4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.36 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight In atoms to form SnNd4In8 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with eight equivalent InNd4In2Sn6 cuboctahedra, edges with eight equivalent SnNd4In4Sn4 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with six SnNd4In8 cuboctahedra, and faces with eight InNd4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Nd, four equivalent In, and four equivalent Sn atoms to form distorted SnNd4In4Sn4 cuboctahedra that share corners with twelve SnNd4In8 cuboctahedra, edges with eight equivalent NdIn6Sn6 cuboctahedra, edges with sixteen InNd4In2Sn6 cuboctahedra, faces with four equivalent NdIn6Sn6 cuboctahedra, faces with four equivalent InNd4In2Sn6 cuboctahedra, and faces with ten SnNd4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe5Sn3O16 by Materials Project

Li4Fe5Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.78–2.08 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.80–2.01 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five SnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 2.04–2.20 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.08–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent SnO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, edges with three FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the fourth O site, O is bonded to one Li, one Fe, and two equivalent Sn atoms to form distorted corner-sharing OLiFeSn2 tetrahedra. In the fifth O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted corner-sharing OLiFe2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFeSn2 tetrahedra and an edgeedge with one OLiFe2Sn tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sn atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sn atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the twelfth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(InSn)3 by Materials Project

Tb2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded to six In and six Sn atoms to form TbIn6Sn6 cuboctahedra that share corners with twelve equivalent TbIn6Sn6 cuboctahedra, edges with twelve InTb4In2Sn6 cuboctahedra, edges with twelve SnTb4In4Sn4 cuboctahedra, faces with six equivalent TbIn6Sn6 cuboctahedra, faces with six InTb4In2Sn6 cuboctahedra, and faces with six SnTb4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.35 Å) Tb–In bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.27–3.34 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tb, two equivalent In, and six Sn atoms to form distorted InTb4In2Sn6 cuboctahedra that share corners with twelve equivalent InTb4In2Sn6 cuboctahedra, edges with four equivalent InTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with twelve SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In4Sn4 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are a spread of In–Sn bond distances ranging from 3.31–3.33 Å. In the second In site, In is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted InTb4In4Sn4 cuboctahedra that share corners with four equivalent InTb4In4Sn4 cuboctahedra, corners with eight equivalent SnTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In4Sn4 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted SnTb4In4Sn4 cuboctahedra that share corners with four equivalent SnTb4In4Sn4 cuboctahedra, corners with eight equivalent InTb4In4Sn4 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In8 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six InTb4In2Sn6 cuboctahedra, and faces with eight SnTb4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Tb and eight In atoms to form SnTb4In8 cuboctahedra that share corners with twelve SnTb4In8 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with eight equivalent InTb4In2Sn6 cuboctahedra, edges with eight equivalent SnTb4In4Sn4 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with six SnTb4In8 cuboctahedra, and faces with eight InTb4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Tb, four equivalent In, and four equivalent Sn atoms to form distorted SnTb4In4Sn4 cuboctahedra that share corners with twelve SnTb4In8 cuboctahedra, edges with eight equivalent TbIn6Sn6 cuboctahedra, edges with sixteen InTb4In2Sn6 cuboctahedra, faces with four equivalent TbIn6Sn6 cuboctahedra, faces with four equivalent InTb4In2Sn6 cuboctahedra, and faces with ten SnTb4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlSn)3 by Materials Project

La2(TlSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Sn atoms to form LaTl6Sn6 cuboctahedra that share corners with twelve equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, edges with twelve SnLa4Tl6Sn2 cuboctahedra, faces with six equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with six SnLa4Tl6Sn2 cuboctahedra. There are a spread of La–Tl bond distances ranging from 3.38–3.49 Å. There are two shorter (3.38 Å) and four longer (3.45 Å) La–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with four equivalent TlLa4Tl4Sn4 cuboctahedra, corners with eight equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Sn8 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six SnLa4Tl6Sn2 cuboctahedra, and faces with eight TlLa4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.45 Å. All Tl–Sn bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Sn atoms to form TlLa4Sn8 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Sn8 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.45 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted TlLa4Tl4Sn4 cuboctahedra that share corners with twelve TlLa4Sn8 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with sixteen SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with four equivalent SnLa4Tl6Sn2 cuboctahedra, and faces with ten TlLa4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, six Tl, and two equivalent Sn atoms to form distorted SnLa4Tl6Sn2 cuboctahedra that share corners with twelve equivalent SnLa4Tl6Sn2 cuboctahedra, edges with four equivalent SnLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with twelve TlLa4Tl4Sn4 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded to four equivalent La, four equivalent Tl, and four equivalent Sn atoms to form distorted SnLa4Tl4Sn4 cuboctahedra that share corners with four equivalent SnLa4Tl4Sn4 cuboctahedra, corners with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent LaTl6Sn6 cuboctahedra, edges with eight equivalent TlLa4Tl4Sn4 cuboctahedra, edges with eight equivalent SnLa4Tl6Sn2 cuboctahedra, faces with four equivalent LaTl6Sn6 cuboctahedra, faces with six TlLa4Tl4Sn4 cuboctahedra, and faces with eight SnLa4Tl6Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(AlSn)3 by Materials Project

U2(AlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Al and six Sn atoms to form UAl6Sn6 cuboctahedra that share corners with twelve equivalent UAl6Sn6 cuboctahedra, edges with twelve AlU4Al2Sn6 cuboctahedra, edges with twelve SnU4Al4Sn4 cuboctahedra, faces with six equivalent UAl6Sn6 cuboctahedra, faces with six AlU4Al2Sn6 cuboctahedra, and faces with six SnU4Al4Sn4 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.15 Å) U–Al bond lengths. There are a spread of U–Sn bond distances ranging from 3.14–3.18 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U, two equivalent Al, and six Sn atoms to form distorted AlU4Al2Sn6 cuboctahedra that share corners with twelve equivalent AlU4Al2Sn6 cuboctahedra, edges with four equivalent AlU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with twelve SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al4Sn4 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. Both Al–Al bond lengths are 3.07 Å. There are a spread of Al–Sn bond distances ranging from 3.06–3.25 Å. In the second Al site, Al is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted AlU4Al4Sn4 cuboctahedra that share corners with four equivalent AlU4Al4Sn4 cuboctahedra, corners with eight equivalent SnU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al4Sn4 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. All Al–Sn bond lengths are 3.15 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted SnU4Al4Sn4 cuboctahedra that share corners with four equivalent SnU4Al4Sn4 cuboctahedra, corners with eight equivalent AlU4Al4Sn4 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al8 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six AlU4Al2Sn6 cuboctahedra, and faces with eight SnU4Al4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.15 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Al atoms to form SnU4Al8 cuboctahedra that share corners with twelve SnU4Al8 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with eight equivalent AlU4Al2Sn6 cuboctahedra, edges with eight equivalent SnU4Al4Sn4 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with six SnU4Al8 cuboctahedra, and faces with eight AlU4Al2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Al, and four equivalent Sn atoms to form distorted SnU4Al4Sn4 cuboctahedra that share corners with twelve SnU4Al8 cuboctahedra, edges with eight equivalent UAl6Sn6 cuboctahedra, edges with sixteen AlU4Al2Sn6 cuboctahedra, faces with four equivalent UAl6Sn6 cuboctahedra, faces with four equivalent AlU4Al2Sn6 cuboctahedra, and faces with ten SnU4Al4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ni3Sn2 by Materials Project

Mn3Ni3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to three equivalent Mn, five Ni, and six Sn atoms. All Mn–Mn bond lengths are 2.64 Å. There are a spread of Mn–Ni bond distances ranging from 2.54–2.61 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 7-coordinate geometry to one Mn, seven Ni, and six Sn atoms. The Mn–Mn bond length is 2.70 Å. There are a spread of Mn–Ni bond distances ranging from 2.65–2.68 Å. There are three shorter (2.99 Å) and three longer (3.01 Å) Mn–Sn bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Mn, six Ni, and four Sn atoms. There are three shorter (2.99 Å) and three longer (3.02 Å) Mn–Ni bond lengths. There are one shorter (2.67 Å) and three longer (2.69 Å) Mn–Sn bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.63 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Mn and five Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Mn and seven Ni atoms.

36 MATERIALS SCIENCE↗