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At least 1,603 records · Page 89
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DOE OSTI2020

Materials Data on ReSn2Se by Materials Project

ReSn2Se crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re is bonded in a distorted body-centered cubic geometry to four equivalent Sn and four equivalent Se atoms. All Re–Sn bond lengths are 2.97 Å. All Re–Se bond lengths are 2.97 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sn and four equivalent Se atoms to form distorted edge-sharing SnSn4Se4 tetrahedra. All Sn–Sn bond lengths are 2.97 Å. All Sn–Se bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms. Se is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCoSn2 by Materials Project

TaCoSn2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Co and ten Sn atoms. All Ta–Co bond lengths are 2.91 Å. There are four shorter (2.91 Å) and six longer (3.36 Å) Ta–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Sn atoms. All Co–Sn bond lengths are 2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Ta and four equivalent Sn atoms to form distorted edge-sharing SnTa4Sn4 tetrahedra. All Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ta, four equivalent Co, and four equivalent Sn atoms.

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DOE OSTI2020

Materials Data on TbCoSn by Materials Project

TbCoSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.94–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to four Co and six Sn atoms. There are a spread of Tb–Co bond distances ranging from 2.95–3.05 Å. There are a spread of Tb–Sn bond distances ranging from 3.12–3.28 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 8-coordinate geometry to four Tb and four Sn atoms. There are three shorter (2.63 Å) and one longer (2.65 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Tb and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3(P2O7)2 by Materials Project

Sn3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sn3(P2O7)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.25 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom.

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DOE OSTI2020

Materials Data on Nd3Sn13Rh4 by Materials Project

Nd3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Nd–Rh bond lengths are 3.47 Å. All Nd–Sn bond lengths are 3.45 Å. Rh is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Sn13Rh4 by Materials Project

Sm3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Sm–Rh bond lengths are 3.46 Å. There are eight shorter (3.43 Å) and four longer (3.45 Å) Sm–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Rh, and one Sn atom.

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DOE OSTI2020

Materials Data on Pr3Sn13Rh4 by Materials Project

Pr3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Pr–Rh bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Rh, and one Sn atom.

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DOE OSTI2020

Materials Data on Ce3Sn13Rh4 by Materials Project

Ce3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Ce–Rh bond lengths are 3.46 Å. There are eight shorter (3.42 Å) and four longer (3.46 Å) Ce–Sn bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

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DOE OSTI2020

Materials Data on Co2(SnTe)3 by Materials Project

Co2(SnTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Sn bond lengths. There are a spread of Co–Te bond distances ranging from 2.55–2.57 Å. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Co–Sn bond lengths are 2.56 Å. All Co–Te bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.96 Å) and one longer (3.14 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.97 Å) and one longer (3.13 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiErSn by Materials Project

LiErSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Er and four Sn atoms. There are a spread of Li–Er bond distances ranging from 3.11–3.41 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.21 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Er and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.44 Å) Li–Er bond lengths. There are three shorter (2.73 Å) and one longer (2.95 Å) Li–Sn bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.33 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.35 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Er atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSn3 by Materials Project

CoSn3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to one Co and eight Sn atoms. The Co–Co bond length is 2.72 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Co and three Sn atoms. There are one shorter (2.93 Å) and two longer (3.14 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Co and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCeSn by Materials Project

LiCeSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to five Ce and four Sn atoms. There are a spread of Li–Ce bond distances ranging from 3.18–3.46 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.33 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ce and four Sn atoms. There are three shorter (3.23 Å) and three longer (3.55 Å) Li–Ce bond lengths. There are three shorter (2.80 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Li and six equivalent Sn atoms. There are three shorter (3.26 Å) and three longer (3.42 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.30–3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ce atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with fourteen SnMg6 cuboctahedra, corners with eighteen MgSn8 cuboctahedra, edges with five MgSn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with eight MgSn8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.26–3.32 Å. In the third Mg site, Mg is bonded to two equivalent Mg and six Sn atoms to form distorted MgMg2Sn6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three SnMg6 cuboctahedra, edges with seven MgSn8 cuboctahedra, and faces with six MgSn8 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent MgMg2Sn6 cuboctahedra, corners with fourteen SnMg8 cuboctahedra, edges with six equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with two equivalent MgMg2Sn6 cuboctahedra, edges with nine SnMg8 cuboctahedra, and faces with four SnMg8 cuboctahedra. In the third Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with eight MgMg4Sn8 cuboctahedra, corners with eight SnMg8 cuboctahedra, edges with two MgMg4Sn8 cuboctahedra, edges with ten SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2NiSn2Pt by Materials Project

Ce2PtNiSn2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Pt, four equivalent Ni, and six Sn atoms. There are one shorter (3.00 Å) and one longer (3.56 Å) Ce–Pt bond lengths. There are two shorter (3.18 Å) and two longer (3.34 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.15–3.33 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Pt, two equivalent Ni, and six Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Pt bond lengths. There are one shorter (3.05 Å) and one longer (3.50 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.26–3.39 Å. Pt is bonded in a 9-coordinate geometry to six Ce and four Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.96 Å. Ni is bonded in a 10-coordinate geometry to six Ce and four Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Co4Sn13 by Materials Project

Tb3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Tb–Co bond lengths are 3.38 Å. There are four shorter (3.32 Å) and eight longer (3.39 Å) Tb–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Sn atoms. All Co–Sn bond lengths are 2.60 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Tb, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.27 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSc(NiSn)2 by Materials Project

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.40 Å. There are two shorter (3.11 Å) and four longer (3.36 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.24 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Sn atoms. All Mg–Sn bond lengths are 3.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn13Ru4 by Materials Project

Ce3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Ce–Ru bond lengths are 3.46 Å. There are four shorter (3.43 Å) and eight longer (3.46 Å) Ce–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ce, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

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