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DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SnMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.16 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm 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 two equivalent Mg and five Sn atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.23 Å. In the second Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted face and corner-sharing MgMg6Sn6 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.19–3.46 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.17 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.43 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. Both Sn–Sn bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. All Mg–Sn bond lengths are 3.15 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. There are two shorter (3.12 Å) and one longer (3.22 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and five equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.14–3.19 Å. Sn is bonded in a 12-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm 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 Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.09–3.25 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.12–3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.16–3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven 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 12-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sn by Materials Project

Mg5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.23 Å. All Mg–Sn bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent SnMg6 cuboctahedra, corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg3Sn3 cuboctahedra, a faceface with one SnMg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

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 MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.03–3.20 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Sn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sn atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with twelve MgMg9Sn3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sn bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg9Sn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.21 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to ten equivalent Sn atoms to form a mixture of distorted edge and face-sharing MgSn10 cuboctahedra. There are four shorter (3.28 Å) and six longer (3.32 Å) Mg–Sn bond lengths. Sn is bonded to five equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. All Mg–Sn bond lengths are 3.14 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and five equivalent Sn atoms. All Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.25 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.31 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Mg–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Sn atoms to form distorted MgMg6Sn6 cuboctahedra that share corners with ten equivalent SnMg8 cuboctahedra, corners with twelve MgMg4Sn2 cuboctahedra, edges with five equivalent SnMg8 cuboctahedra, edges with fifteen MgMg6Sn6 cuboctahedra, and faces with six equivalent MgMg6Sn6 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.16 Å) and four longer (3.28 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Mg and two equivalent Sn atoms to form distorted MgMg4Sn2 cuboctahedra that share corners with eight MgMg6Sn6 cuboctahedra, corners with fourteen equivalent SnMg8 cuboctahedra, edges with five equivalent SnMg8 cuboctahedra, and edges with thirteen MgMg4Sn2 cuboctahedra. Both Mg–Sn bond lengths are 3.15 Å. Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent SnMg8 cuboctahedra, corners with twenty-four MgMg6Sn6 cuboctahedra, edges with six equivalent SnMg8 cuboctahedra, edges with ten MgMg6Sn6 cuboctahedra, and faces with four equivalent SnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn3 by Materials Project

MgSn3 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 3.19 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 MgSn6 cuboctahedra, edges with six equivalent SnSn12 cuboctahedra, faces with two equivalent MgSn6 cuboctahedra, and faces with six equivalent SnSn12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.48 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms.

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 Mg3Sn by Materials Project

Mg3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Sn atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Sn bond lengths are 3.12 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 twelve equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with ten equivalent MgMg8Sn4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Sn bond lengths are 3.22 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with eight equivalent MgMg8Sn4 cuboctahedra.

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↗