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DOE OSTI2020

Materials Data on Sn4(PO4)3 by Materials Project

Sn4(PO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.54 Å. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.12 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(SnAu)3 by Materials Project

K(AuSn)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (3.47 Å) and four longer (3.62 Å) K–Au bond lengths. All K–Sn bond lengths are 3.59 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent K, three equivalent Au, and four Sn atoms. There are two shorter (2.92 Å) and one longer (3.30 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.81–2.93 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.91–2.98 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent K and four Au atoms. In the second Sn site, Sn is bonded to seven Au atoms to form distorted edge-sharing SnAu7 hexagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La21Fe8Sn7C12 by Materials Project

La21Fe8Sn7C12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to three equivalent Sn and three equivalent C atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent LaSn3C3 octahedra, edges with three equivalent LaSn3C3 octahedra, and a faceface with one LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. All La–Sn bond lengths are 3.39 Å. All La–C bond lengths are 2.70 Å. In the second La site, La is bonded in a distorted L-shaped geometry to three Sn and two equivalent C atoms. There are two shorter (3.42 Å) and one longer (3.96 Å) La–Sn bond lengths. Both La–C bond lengths are 2.60 Å. In the third La site, La is bonded to six equivalent Sn atoms to form face-sharing LaSn6 octahedra. All La–Sn bond lengths are 3.47 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the second Sn site, Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent SnLa12 cuboctahedra and edges with five equivalent CLa4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(CuSn)2 by Materials Project

Cu2LaSn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. 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 (3.48 Å) La–Cu bond lengths. There are four shorter (3.43 Å) and four longer (3.57 Å) La–Sn bond lengths. There are two 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 12-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu5Sn by Materials Project

CeCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.37 Å. There are two shorter (3.32 Å) and two longer (3.41 Å) Ce–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to three equivalent Ce, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.61 Å. Both Cu–Sn bond lengths are 2.83 Å. In the third Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ce, five Cu, and three equivalent Sn atoms. The Cu–Cu bond length is 3.09 Å. There are one shorter (2.65 Å) and two longer (3.07 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. The Cu–Sn bond length is 2.85 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2GaSn2 by Materials Project

V2GaSn2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 11-coordinate geometry to three V, four equivalent Ga, and four Sn atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) V–V bond lengths. There are two shorter (2.57 Å) and two longer (2.69 Å) V–Ga bond lengths. There are a spread of V–Sn bond distances ranging from 2.76–2.91 Å. In the second V site, V is bonded in a 11-coordinate geometry to four V, one Ga, and six Sn atoms. Both V–V bond lengths are 2.80 Å. The V–Ga bond length is 2.65 Å. There are a spread of V–Sn bond distances ranging from 2.76–2.90 Å. Ga is bonded in a 11-coordinate geometry to five V, two equivalent Ga, and four equivalent Sn atoms. Both Ga–Ga bond lengths are 2.80 Å. There are two shorter (3.05 Å) and two longer (3.15 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five V atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five V and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ZnSn)2 by Materials Project

EuZn2Sn2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Zn and eight Sn atoms. There are a spread of Eu–Zn bond distances ranging from 3.44–3.77 Å. There are a spread of Eu–Sn bond distances ranging from 3.45–3.72 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.59–2.83 Å. In the second Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. There are a spread of Zn–Sn bond distances ranging from 2.74–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eleven Cu and three equivalent Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.78–3.92 Å. There are a spread of Ce–Sn bond distances ranging from 3.25–3.57 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Ce, six Cu, and one Sn atom. There are a spread of Cu–Cu bond distances ranging from 2.39–3.24 Å. The Cu–Sn bond length is 2.87 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Ce, three Cu, and three equivalent Sn atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Cu–Cu bond lengths. There are two shorter (2.75 Å) and one longer (2.77 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, five Cu, and one Sn atom. There are one shorter (2.37 Å) and one longer (2.52 Å) Cu–Cu bond lengths. The Cu–Sn bond length is 2.72 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to two equivalent Ce, four Cu, and two equivalent Sn atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Cu–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnPt)2 by Materials Project

CePt2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Sn atoms. There are a spread of Ce–Pt bond distances ranging from 3.47–3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.46–3.59 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.68 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.69 Å) Pt–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing SnCe4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Ru2 by Materials Project

Ru2Sn3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.80 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (2.69 Å) and four longer (2.96 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (2.60 Å) and two longer (2.84 Å) Ru–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(MnSn)6 by Materials Project

Hf(MnSn)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to eight Sn atoms to form distorted edge-sharing HfSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.12 Å) Hf–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Hf and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sn4Au by Materials Project

Rb3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both Rb–Au bond lengths are 3.90 Å. Both Rb–Sn bond lengths are 3.67 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.57 Å) and two longer (3.70 Å) Rb–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Sn atoms. There are two shorter (2.79 Å) and two longer (2.80 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 three Rb and one Au atom. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Rb and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn13(O5F3)2 by Materials Project

Sn13(O5F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There are one shorter (2.14 Å) and one longer (2.16 Å) Sn–O bond lengths. The Sn–F bond length is 2.09 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.37 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sn–O bond distances ranging from 2.21–2.43 Å. The Sn–F bond length is 2.40 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.29 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.50 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.14 Å) and one longer (2.22 Å) Sn–O bond lengths. There are one shorter (2.26 Å) and one longer (2.53 Å) Sn–F bond lengths. In the seventh Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to two equivalent O2- and two equivalent F1- atoms. Both Sn–O bond lengths are 2.16 Å. Both Sn–F bond lengths are 2.33 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of corner and edge-sharing OSn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(MnSn)6 by Materials Project

ZrMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to eight Sn atoms to form distorted edge-sharing ZrSn8 hexagonal bipyramids. There are two shorter (2.94 Å) and six longer (3.12 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNi5Sn by Materials Project

LuNi5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to fifteen Ni and four equivalent Sn atoms. There are a spread of Lu–Ni bond distances ranging from 2.76–3.29 Å. There are a spread of Lu–Sn bond distances ranging from 3.18–3.29 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Lu, five Ni, and one Sn atom. There are three shorter (2.44 Å) and two longer (2.47 Å) Ni–Ni bond lengths. The Ni–Sn bond length is 2.71 Å. In the second Ni site, Ni is bonded to three equivalent Lu, seven Ni, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.58 Å. Both Ni–Sn bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Lu, four Ni, and three equivalent Sn atoms. Both Ni–Ni bond lengths are 2.48 Å. There are one shorter (2.53 Å) and two longer (2.87 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded to three equivalent Lu, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiLu3Ni7Sn2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.42 Å) Ni–Ni bond lengths. There are one shorter (2.67 Å) and one longer (2.69 Å) Ni–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Lu and ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(CuSn)2 by Materials Project

Th(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.37 Å) and four longer (3.43 Å) Th–Cu bond lengths. There are four shorter (3.37 Å) and four longer (3.55 Å) Th–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(NiSn)2 by Materials Project

Th(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.25 Å) and four longer (3.44 Å) Th–Ni bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Th–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSn3 by Materials Project

ZnSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Zn–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.

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