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DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four Mg and two equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.17 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 MgMg8Sn4 cuboctahedra, edges with three equivalent MgMg6Sn6 cuboctahedra, and faces with six MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. All Mg–Sn bond lengths are 3.24 Å. In the third Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg6Sn6 cuboctahedra. Both Mg–Mg bond lengths are 3.36 Å. There are two shorter (3.24 Å) and four longer (3.27 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn3 by Materials Project

MgSn3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.20–3.39 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and six equivalent Sn atoms. There are two shorter (3.30 Å) and four longer (3.46 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Sn atoms. There are four shorter (3.21 Å) and two longer (3.38 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Sn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sn atoms. There are two shorter (3.17 Å) and one longer (3.29 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. There are two shorter (3.20 Å) and two longer (3.28 Å) Mg–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn3 by Materials Project

MgSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with four equivalent MgSn12 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg4Sn8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.38 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded to four equivalent Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with eight equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with ten equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
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 MgSn2 by Materials Project

MgSn2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MgSn2 sheets oriented in the (0, 0, 1) direction. 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 three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MgSn sheets oriented in the (0, 0, 1) direction. In one of the MgSn sheets, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sn atoms to form distorted MgSn3 cuboctahedra that share corners with twelve MgSn3 cuboctahedra and a faceface with one MgSn6 cuboctahedra. All Mg–Sn bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to six Sn atoms to form distorted MgSn6 cuboctahedra that share corners with six equivalent MgSn3 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and a faceface with one MgSn3 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.19 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In one of the MgSn sheets, Mg is bonded to three equivalent Sn atoms to form distorted corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sn by Materials Project

Mg5Sn crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sn atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with eighteen equivalent MgMg10Sn2 cuboctahedra, edges with four equivalent SnMg12 cuboctahedra, edges with fourteen MgMg10Sn2 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with sixteen MgMg10Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sn bond lengths are 3.21 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 six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg9Sn3 cuboctahedra, edges with eighteen MgMg10Sn2 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with sixteen MgMg10Sn2 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Sn bond lengths are 3.19 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra, corners with twelve equivalent MgMg9Sn3 cuboctahedra, edges with six equivalent SnMg12 cuboctahedra, edges with twelve equivalent MgMg10Sn2 cuboctahedra, and faces with twenty MgMg10Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Sn bond lengths. Sn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.22–3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Mg and six equivalent Sn atoms to form a mixture of edge and corner-sharing SnMg6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgSn2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.15–3.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to nine Sn atoms to form distorted MgSn9 cuboctahedra that share corners with six equivalent SnMg6Sn6 cuboctahedra, corners with fifteen equivalent MgSn9 cuboctahedra, edges with three equivalent SnMg6Sn6 cuboctahedra, and faces with five equivalent MgSn9 cuboctahedra. There are six shorter (3.27 Å) and three longer (3.37 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.30 Å. In the second Sn site, Sn is bonded to six equivalent Mg and six equivalent Sn atoms to form distorted SnMg6Sn6 cuboctahedra that share corners with twelve equivalent MgSn9 cuboctahedra, edges with six equivalent MgSn9 cuboctahedra, edges with six equivalent SnMg6Sn6 cuboctahedra, and faces with two equivalent SnMg6Sn6 cuboctahedra.

36 MATERIALS SCIENCE↗