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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2GaSi by Materials Project

Ca2GaSi 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 Si atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Ca–Ga bond lengths. All Ca–Si bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Ca–Ga bond lengths are 3.14 Å. There are one shorter (3.20 Å) and two longer (3.22 Å) Ca–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.55 Å. Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaSi by Materials Project

CaGaSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing CaSi6 pentagonal pyramids. All Ca–Si bond lengths are 3.26 Å. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ga–Si bond lengths are 2.39 Å. Si4- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GaSi3 by Materials Project

Ca4GaSi3 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 7-coordinate geometry to one Ga and six Si atoms. The Ca–Ga bond length is 3.19 Å. There are four shorter (3.11 Å) and two longer (3.14 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Si atoms. Both Ca–Ga bond lengths are 3.21 Å. There are four shorter (3.11 Å) and one longer (3.16 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Si atoms. All Ca–Ga bond lengths are 3.11 Å. There are one shorter (3.17 Å) and two longer (3.22 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.16 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗