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At least 1,225 records · Page 68
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnSn2 by Materials Project

BaZnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to six equivalent Zn and eight Sn atoms. There are two shorter (3.63 Å) and four longer (4.02 Å) Ba–Zn bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.62–4.03 Å. Zn is bonded in a 1-coordinate geometry to six equivalent Ba, two equivalent Zn, and one Sn atom. Both Zn–Zn bond lengths are 2.51 Å. The Zn–Sn bond length is 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. There are two shorter (3.01 Å) and two longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to four equivalent Ba, one Zn, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.19 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.32 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.18 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Zr atoms.

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Materials Data on Th3Sn13Ru4 by Materials Project

Th3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Th–Ru bond lengths are 3.58 Å. There are four shorter (3.54 Å) and eight longer (3.57 Å) Th–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.46 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 Ce3Sn13Ir4 by Materials Project

Ce3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Ce–Ir bond lengths are 3.47 Å. There are eight shorter (3.44 Å) and four longer (3.45 Å) Ce–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ir–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 Ir, and one Sn atom. The Sn–Sn bond length is 3.37 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 Sr3Sn13Ir4 by Materials Project

Sr3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Sr–Ir bond lengths are 3.52 Å. There are four shorter (3.50 Å) and eight longer (3.52 Å) Sr–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Sr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr, two equivalent Ir, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Sn13Ru4 by Materials Project

Sm3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Sm–Ru bond lengths are 3.47 Å. There are four shorter (3.43 Å) and eight longer (3.47 Å) Sm–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sm, two equivalent Ru, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDySn by Materials Project

LiDySn 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 Dy and four Sn atoms. There are a spread of Li–Dy bond distances ranging from 3.12–3.42 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.24 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Dy and four Sn atoms. There are three shorter (3.17 Å) and three longer (3.49 Å) Li–Dy bond lengths. There are three shorter (2.74 Å) and one longer (2.91 Å) Li–Sn bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.38 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.19 Å) and three longer (3.37 Å) Dy–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Dy atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTi(NiSn)2 by Materials Project

ScTi(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. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.04 Å) and three longer (3.06 Å) Sc–Sn bond lengths. Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.98 Å) and three longer (3.01 Å) Ti–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 Ti, and four Sn atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.76 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn3 by Materials Project

InSn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. In is bonded to six equivalent In and six equivalent Sn atoms to form InIn6Sn6 cuboctahedra that share corners with six equivalent InIn6Sn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve equivalent SnIn3Sn9 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All In–In bond lengths are 3.37 Å. All In–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent InIn6Sn6 cuboctahedra, edges with eighteen SnSn12 cuboctahedra, faces with two equivalent InIn6Sn6 cuboctahedra, and faces with eighteen SnSn12 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to three equivalent In and nine Sn atoms to form distorted SnIn3Sn9 cuboctahedra that share corners with eighteen equivalent SnIn3Sn9 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve SnSn12 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Sn3Rh)6 by Materials Project

Dy5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Dy5Rh6Sn17 framework. In the Dy5Rh6Sn17 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Dy–Rh bond lengths are 3.56 Å. All Dy–Sn bond lengths are 3.47 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to three equivalent Rh and ten Sn atoms. All Dy–Rh bond lengths are 3.05 Å. There are a spread of Dy–Sn bond distances ranging from 2.91–3.41 Å. Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.82 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Dy atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Dy and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Sn13Ir4 by Materials Project

Sm3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Sm–Ir bond lengths are 3.47 Å. There are eight shorter (3.44 Å) and four longer (3.46 Å) Sm–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Ir–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 Sm, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.35 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 LiPrSn by Materials Project

LiPrSn 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 six Pr and three Sn atoms. There are a spread of Li–Pr bond distances ranging from 3.23–3.54 Å. There are one shorter (2.78 Å) and two longer (2.81 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (3.25 Å) and three longer (3.65 Å) Li–Pr bond lengths. There are three shorter (2.82 Å) and one longer (3.03 Å) Li–Sn bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.33–3.46 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.29 Å) and three longer (3.50 Å) Pr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Li and six Pr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.05–3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.10–3.19 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Sn atoms. There are two shorter (3.12 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Mg atoms.

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