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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg5Sn by Materials Project

Mg5Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. Both Mg–Sn bond lengths are 3.12 Å. In the second 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 3.01–3.38 Å. There are two shorter (3.23 Å) and one longer (3.25 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Sn bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Sn atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Sn bond length is 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.22 Å. Sn is bonded in a 12-coordinate geometry to ten 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 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 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 Mg5Sn(BO5)2 by Materials Project

Mg5SnB2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two MgO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Sn–O bond distances ranging from 2.03–2.18 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four MgO6 octahedra and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fourteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the fifteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the sixteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the seventeenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Sn4+ atom to form distorted OMg3Sn tetrahedra that share corners with three OMg4Sn square pyramids, corners with three equivalent OMg3Sn tetrahedra, and an edgeedge with one OMg4Sn square pyramid. In the nineteenth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra. In the twentieth O2- site, O2- is bonded to four Mg2+ and one Sn4+ atom to form OMg4Sn square pyramids that share corners with two equivalent OMg4Sn square pyramids, corners with three OMg3Sn tetrahedra, edges with three OMg4Sn square pyramids, and an edgeedge with one OMg3Sn tetrahedra.

36 MATERIALS SCIENCE↗