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DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Sn4 tetrahedra. All Mg–Sn bond lengths are 3.12 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent 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. Mg is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.32 Å. There are a spread of Mg–Sn bond distances ranging from 3.13–3.30 Å. Sn is bonded in a 12-coordinate geometry to ten equivalent Mg 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 Mg5Sn by Materials Project

Mg5Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sn atoms. All Mg–Mg bond lengths are 3.16 Å. Both Mg–Sn bond lengths are 3.17 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 nine equivalent MgMg9Sn3 cuboctahedra, corners with nine equivalent SnMg12 cuboctahedra, edges with six equivalent MgMg9Sn3 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with five equivalent MgMg9Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sn bond lengths are 3.26 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sn3 cuboctahedra, edges with six equivalent SnMg12 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with six equivalent MgMg9Sn3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Sn atoms to form distorted MgMg7Sn5 cuboctahedra that share corners with six equivalent SnMg10Sn2 cuboctahedra, corners with twelve equivalent MgMg7Sn5 cuboctahedra, edges with four equivalent SnMg10Sn2 cuboctahedra, edges with fourteen equivalent MgMg7Sn5 cuboctahedra, faces with eight equivalent SnMg10Sn2 cuboctahedra, and faces with twelve equivalent MgMg7Sn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. There are a spread of Mg–Sn bond distances ranging from 3.19–3.32 Å. Sn is bonded to ten equivalent Mg and two equivalent Sn atoms to form distorted SnMg10Sn2 cuboctahedra that share corners with six equivalent SnMg10Sn2 cuboctahedra, corners with twelve equivalent MgMg7Sn5 cuboctahedra, edges with eight equivalent MgMg7Sn5 cuboctahedra, edges with ten equivalent SnMg10Sn2 cuboctahedra, faces with four equivalent SnMg10Sn2 cuboctahedra, and faces with sixteen equivalent MgMg7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.27 Å.

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 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.07–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eight Sn atoms. Both Mg–Mg bond lengths are 3.24 Å. There are four shorter (3.15 Å) and four longer (3.35 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. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Mg atoms to form distorted corner-sharing SnMg4 tetrahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Mg atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form a mixture of edge and corner-sharing MgSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sn bond lengths are 3.00 Å. Sn is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing SnMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Sn by Materials Project

Mg3Sn crystallizes in the orthorhombic Imm2 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 four equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.19 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sn atoms. There are one shorter (3.13 Å) and two longer (3.21 Å) Mg–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to ten Mg 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 one MgSn2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.14–3.26 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Sn sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Sn atoms to form a mixture of distorted face and corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.15 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with ten SnMg6 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg6 cuboctahedra, faces with two equivalent SnMg4Sn8 cuboctahedra, and faces with six MgMg4Sn8 cuboctahedra. There are two shorter (3.34 Å) and two longer (3.39 Å) Mg–Mg bond lengths. There are six shorter (3.25 Å) and two longer (3.40 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with six equivalent SnMg4Sn8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three equivalent MgMg4Sn8 cuboctahedra, edges with nine SnMg6 cuboctahedra, faces with two equivalent SnMg4Sn8 cuboctahedra, and faces with six MgMg4Sn8 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Sn bond distances ranging from 3.23–3.41 Å. There are four 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 3.26 Å. In the second 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 3.31 Å. In the third Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with four equivalent MgMg4Sn8 cuboctahedra, corners with twelve SnMg6 cuboctahedra, edges with four SnMg6 cuboctahedra, edges with ten MgMg4Sn8 cuboctahedra, and faces with two equivalent SnMg6 cuboctahedra. In the fourth Sn site, Sn is bonded to four Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve MgMg4Sn8 cuboctahedra, corners with fourteen SnMg6 cuboctahedra, edges with two equivalent SnMg6 cuboctahedra, edges with six MgMg4Sn8 cuboctahedra, faces with four MgMg4Sn8 cuboctahedra, and faces with four equivalent SnMg4Sn8 cuboctahedra. Both Sn–Sn bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Sn by Materials Project

Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Sn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sn atoms. Both Mg–Sn bond lengths are 3.15 Å. Sn is bonded in a 6-coordinate geometry to six 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 Sn atoms to form distorted MgSn10 cuboctahedra that share corners with four equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, edges with four SnMg6Sn6 cuboctahedra, edges with eight equivalent MgSn10 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with six equivalent SnMg6Sn6 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.28–3.33 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Mg and six Sn atoms to form distorted SnMg6Sn6 cuboctahedra that share corners with twelve equivalent MgSn10 cuboctahedra, corners with eighteen SnMg6Sn6 cuboctahedra, an edgeedge with one MgSn10 cuboctahedra, edges with seven equivalent SnMg4Sn2 cuboctahedra, faces with six equivalent MgSn10 cuboctahedra, and faces with twelve SnMg6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.31–3.36 Å. In the second Sn site, Sn is bonded to four equivalent Mg and two equivalent Sn atoms to form distorted SnMg4Sn2 cuboctahedra that share corners with six equivalent MgSn10 cuboctahedra, corners with fourteen SnMg6Sn6 cuboctahedra, edges with three equivalent MgSn10 cuboctahedra, edges with thirteen SnMg6Sn6 cuboctahedra, and faces with two equivalent SnMg6Sn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn3 by Materials Project

MgSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Sn atoms to form MgSn12 cuboctahedra that share corners with twelve equivalent MgSn12 cuboctahedra, edges with twenty-four equivalent SnMg4Sn8 cuboctahedra, faces with six equivalent MgSn12 cuboctahedra, and faces with twelve equivalent SnMg4Sn8 cuboctahedra. All Mg–Sn bond lengths are 3.34 Å. Sn is bonded to four equivalent Mg and eight equivalent Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with fourteen equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.02–3.34 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.13–3.26 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three Mg atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn2 by Materials Project

MgSn2 is Titanium Disilicide-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.22–3.38 Å. Sn is bonded in a 12-coordinate geometry to five equivalent Mg and five equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first 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 3.05–3.33 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.06–3.29 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗