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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Mg5Sn3 by Materials Project

K2Mg5Sn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to four equivalent Mg and five equivalent Sn atoms. All K–Mg bond lengths are 3.79 Å. There are one shorter (3.77 Å) and four longer (3.79 Å) K–Sn bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, two equivalent Mg, and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing MgK2Mg2Sn4 tetrahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.91 Å) and two longer (3.12 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and six Sn atoms. There are two shorter (3.35 Å) and four longer (3.53 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to twelve Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five equivalent K and five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mg18Sn11 by Materials Project

K3Mg18Sn11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. All K–Mg bond lengths are 3.84 Å. There are three shorter (3.66 Å) and three longer (3.69 Å) K–Sn bond lengths. In the second K site, K is bonded to six equivalent Mg and six equivalent Sn atoms to form distorted KMg6Sn6 cuboctahedra that share corners with eighteen MgSn4 tetrahedra and edges with nine MgK2Sn4 tetrahedra. All K–Mg bond lengths are 3.84 Å. All K–Sn bond lengths are 3.69 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 2.97–3.09 Å. In the second Mg site, Mg is bonded to four Sn atoms to form distorted MgSn4 tetrahedra that share corners with two equivalent KMg6Sn6 cuboctahedra, corners with eleven MgSn4 tetrahedra, and edges with three MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.89–3.04 Å. In the third Mg site, Mg is bonded to two equivalent K and four Sn atoms to form distorted MgK2Sn4 tetrahedra that share corners with twelve MgSn4 tetrahedra, an edgeedge with one KMg6Sn6 cuboctahedra, edges with six MgSn4 tetrahedra, and faces with two equivalent MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.91–2.99 Å. In the fourth Mg site, Mg is bonded to two K and four Sn atoms to form distorted MgK2Sn4 tetrahedra that share a cornercorner with one KMg6Sn6 cuboctahedra, corners with twelve MgSn4 tetrahedra, an edgeedge with one KMg6Sn6 cuboctahedra, edges with six MgSn4 tetrahedra, and faces with two equivalent MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.94–3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two K and seven Mg atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent K and seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Sn by Materials Project

KMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Sn atoms to form a mixture of corner and face-sharing KMg10Sn2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.34–3.52 Å. Both K–Sn bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.20–3.37 Å. The Mg–Sn bond length is 3.35 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, three Mg, and two equivalent Sn atoms. The Mg–Mg bond length is 3.26 Å. Both Mg–Sn bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.33 Å. Both Mg–Sn bond lengths are 3.38 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Sn is bonded in a 10-coordinate geometry to two equivalent K and eight Mg atoms.

36 MATERIALS SCIENCE↗