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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Sn atoms. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Sn bond distances ranging from 3.27–3.44 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form a mixture of distorted face and corner-sharing SnMg3Sn9 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.28–3.41 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted single-bond geometry to one Mg and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent SnSn12 cuboctahedra. All Mg–Sn bond lengths are 3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.51 Å. In the second Sn site, Sn is bonded to twelve Sn atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent MgSn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with twelve SnSn12 cuboctahedra, a faceface with one MgSn6 cuboctahedra, and faces with thirteen SnSn12 cuboctahedra. There are six shorter (3.32 Å) and three longer (3.45 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to twelve Sn atoms to form a mixture of corner, edge, and face-sharing SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sn atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with six equivalent MgMg2Sn10 cuboctahedra, edges with eight equivalent SnSn12 cuboctahedra, faces with four equivalent MgMg2Sn10 cuboctahedra, and faces with eight SnSn12 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.32–3.37 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnMg2Sn10 cuboctahedra, edges with eight equivalent MgMg2Sn10 cuboctahedra, faces with two equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.29–3.44 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the third Sn site, Sn is bonded to two equivalent Mg and ten Sn atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnSn12 cuboctahedra, faces with six equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and six Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with six equivalent MgSn12 cuboctahedra, corners with twelve equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg3Sn9 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.43 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four equivalent Sn atoms. There are two shorter (3.29 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form distorted SnMg3Sn9 cuboctahedra that share corners with six equivalent MgSn12 cuboctahedra, corners with twelve equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent SnMg3Sn9 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with four equivalent SnMg3Sn9 cuboctahedra. All Sn–Sn bond lengths are 3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with eighteen equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent MgSn12 cuboctahedra, faces with two equivalent MgSn12 cuboctahedra, and faces with six equivalent SnMg3Sn9 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.39 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form distorted SnMg3Sn9 cuboctahedra that share corners with nine equivalent MgSn12 cuboctahedra, corners with nine equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent SnMg3Sn9 cuboctahedra, faces with three equivalent MgSn12 cuboctahedra, and faces with five equivalent SnMg3Sn9 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Sn atoms to form distorted MgSn3 cuboctahedra that share corners with seventeen MgSn3 cuboctahedra and edges with two MgSn5 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to five Sn atoms to form distorted MgSn5 cuboctahedra that share corners with eighteen MgSn3 cuboctahedra, edges with seven MgSn3 cuboctahedra, and a faceface with one MgSn4 cuboctahedra. There are three shorter (3.21 Å) and two longer (3.23 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Sn atoms to form distorted MgSn4 cuboctahedra that share corners with nineteen MgSn3 cuboctahedra, edges with three MgSn5 cuboctahedra, and a faceface with one MgSn5 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗