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At least 1,333 records · Page 74
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DOE OSTI2020

Materials Data on U5Sn4 by Materials Project

U5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sn atoms. Both U–U bond lengths are 3.09 Å. All U–Sn bond lengths are 3.33 Å. In the second U site, U is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing USn7 pentagonal bipyramids. There are a spread of U–Sn bond distances ranging from 3.12–3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnSn2 by Materials Project

HoZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Zn and eight Sn atoms to form a mixture of face, edge, and corner-sharing HoZn4Sn8 cuboctahedra. All Ho–Zn bond lengths are 3.29 Å. There are four shorter (3.14 Å) and four longer (3.29 Å) Ho–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Ho, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.08 Å. All Zn–Sn bond lengths are 2.86 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4MgSn3 by Materials Project

Ca4MgSn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.53 Å. Mg is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.07 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu9Sn4 by Materials Project

PrCu9Sn4 is alpha-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.56 Å) and eight longer (3.81 Å) Pr–Cu bond lengths. All Pr–Sn bond lengths are 3.54 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to two equivalent Pr, seven Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.18 Å. There are two shorter (2.83 Å) and two longer (2.86 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.50 Å. All Cu–Sn bond lengths are 2.62 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.72 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Pr, seven Cu, and three equivalent Sn atoms. There are two shorter (2.87 Å) and one longer (3.05 Å) Sn–Sn bond lengths.

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Materials Data on LaSn2 by Materials Project

LaSn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.26–3.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3TiSn5 by Materials Project

U3TiSn5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of U–Sn bond distances ranging from 3.15–3.25 Å. Ti is bonded to six equivalent Sn atoms to form distorted face-sharing TiSn6 octahedra. All Ti–Sn bond lengths are 2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to five equivalent U and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing SnU5Ti2 pentagonal bipyramids. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiSn2 by Materials Project

LaNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.50 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.65 Å. Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.59 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiSn3 by Materials Project

Sn3Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sn and three equivalent Si atoms. There are a spread of Sn–Sn bond distances ranging from 3.15–3.42 Å. There are a spread of Sn–Si bond distances ranging from 3.02–3.18 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Sn and two equivalent Si atoms. Both Sn–Si bond lengths are 3.28 Å. Si is bonded in a 6-coordinate geometry to eight Sn atoms.

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DOE OSTI2020

Materials Data on YZnSn2 by Materials Project

YZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded to four equivalent Zn and eight Sn atoms to form a mixture of corner, edge, and face-sharing YZn4Sn8 cuboctahedra. All Y–Zn bond lengths are 3.31 Å. There are four shorter (3.16 Å) and four longer (3.30 Å) Y–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.09 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZnSn2 by Materials Project

LuZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, corner, and face-sharing LuZn4Sn8 cuboctahedra. All Lu–Zn bond lengths are 3.26 Å. There are four shorter (3.12 Å) and four longer (3.25 Å) Lu–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.06 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USn2 by Materials Project

USn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of U–Sn bond distances ranging from 3.18–3.42 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFe4Cu10(SnSe4)5 by Materials Project

Fe4Cu10Cd(SnSe4)5 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Fe–Se bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. There are two inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.67 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.66 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnSn2 by Materials Project

TmZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, face, and corner-sharing TmZn4Sn8 cuboctahedra. All Tm–Zn bond lengths are 3.28 Å. There are four shorter (3.13 Å) and four longer (3.27 Å) Tm–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.07 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.07 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu9Sn4 by Materials Project

LaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.58 Å) and eight longer (3.80 Å) La–Cu bond lengths. All La–Sn bond lengths are 3.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to two equivalent La, seven Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.14 Å. There are two shorter (2.82 Å) and two longer (2.86 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.51 Å. All Cu–Sn bond lengths are 2.62 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent La, eight Cu, and two equivalent Sn atoms. There are two shorter (2.53 Å) and one longer (2.74 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 12-coordinate geometry to two equivalent La, seven Cu, and three equivalent Sn atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu9Sn4 by Materials Project

CeCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.52 Å) and eight longer (3.85 Å) Ce–Cu bond lengths. All Ce–Sn bond lengths are 3.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.10 Å. There are two shorter (2.86 Å) and two longer (2.93 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.48 Å. All Cu–Sn bond lengths are 2.60 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.67 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.71 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ce, seven Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to six Mg and six equivalent Sn atoms to form distorted MgMg6Sn6 cuboctahedra that share corners with six equivalent MgMg6Sn6 cuboctahedra, corners with twelve equivalent SnMg9Sn3 cuboctahedra, edges with eighteen MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. All Mg–Sn bond lengths are 3.24 Å. In the fourth Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with eighteen MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg9Sn3 cuboctahedra, edges with ten MgMg8Sn4 cuboctahedra, faces with eight equivalent SnMg9Sn3 cuboctahedra, and faces with twelve MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.25 Å. All Mg–Sn bond lengths are 3.20 Å. Sn is bonded to nine Mg and three equivalent Sn atoms to form distorted SnMg9Sn3 cuboctahedra that share corners with six equivalent MgMg6Sn6 cuboctahedra, corners with twelve equivalent SnMg9Sn3 cuboctahedra, edges with six equivalent SnMg9Sn3 cuboctahedra, edges with twelve MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg9Sn3 cuboctahedra, and faces with sixteen MgMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2PO5 by Materials Project

Sn2PO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.44 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.56 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3B by Materials Project

B(Sn)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two boron molecules and one Sn framework. In the Sn framework, there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.16 Å) and four longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Sn atoms.

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