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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaSi3 by Materials Project

CaSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.32 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (3.08 Å) and eight longer (3.12 Å) Ca–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.39 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.37 Å) and two longer (2.69 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CaSi3)2 by Materials Project

Sr(CaSi3)2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded to six Si atoms to form distorted SrSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. All Sr–Si bond lengths are 3.13 Å. Ca is bonded to six Si atoms to form distorted CaSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. There are a spread of Ca–Si bond distances ranging from 3.04–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sr, one Ca, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ca and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to one Sr, two equivalent Ca, and three Si atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗