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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2GaSn by Materials Project

Ca2GaSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Sn atoms. There are one shorter (3.23 Å) and two longer (3.38 Å) Ca–Ga bond lengths. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.26 Å. There are one shorter (3.27 Å) and two longer (3.35 Å) Ca–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.80 Å. Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaSn by Materials Project

CaGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sn atoms to form edge-sharing CaSn6 octahedra. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Ca–Ga bond lengths are 3.01 Å. All Ca–Sn bond lengths are 3.55 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Ca, one Ga, and three equivalent Sn atoms. The Ga–Ga bond length is 2.93 Å. All Ga–Sn bond lengths are 2.79 Å. Sn is bonded in a 6-coordinate geometry to six Ca and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GaSn3 by Materials Project

Ca4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to one Ga and six Sn atoms. The Ca–Ga bond length is 3.21 Å. There are four shorter (3.29 Å) and two longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ca–Ga bond lengths are 3.38 Å. There are one shorter (3.24 Å) and four longer (3.30 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ca–Ga bond lengths are 3.29 Å. There are one shorter (3.23 Å) and two longer (3.36 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.28–3.45 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗