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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaSiNi2 by Materials Project

CaNi2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Ca–Si bond lengths are 3.37 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded to six equivalent Ca2+ and six equivalent Ni1+ atoms to form a mixture of distorted corner and face-sharing SiCa6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SiNi)2 by Materials Project

Ca(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Si2Ni3 by Materials Project

Ca3Ni3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three Ni and four Si atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ca–Ni bond lengths. There are a spread of Ca–Si bond distances ranging from 3.00–3.27 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three Ni and three Si atoms. All Ca–Ni bond lengths are 3.02 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ni and four equivalent Si atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.10 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Ca–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. There are one shorter (2.46 Å) and two longer (2.60 Å) Ni–Ni bond lengths. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. Both Ni–Ni bond lengths are 2.59 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the third Ni site, Ni is bonded to four Ca, four Ni, and four Si atoms to form distorted NiCa4Si4Ni4 cuboctahedra that share corners with two equivalent NiCa4Si4Ni4 cuboctahedra, edges with four equivalent SiCa6Ni6 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with two equivalent SiCa6Ni6 cuboctahedra. There are a spread of Ni–Si bond distances ranging from 2.42–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Ca and six Ni atoms to form distorted SiCa6Ni6 cuboctahedra that share corners with four equivalent SiCa6Ni6 cuboctahedra, edges with four equivalent NiCa4Si4Ni4 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with four equivalent SiCa6Ni6 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3Ni by Materials Project

Ca2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing CaSi9Ni3 cuboctahedra. All Ca–Ni bond lengths are 3.10 Å. There are three shorter (3.10 Å) and six longer (3.27 Å) Ca–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Ni–Si bond lengths are 2.31 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms. All Si–Si bond lengths are 2.31 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Si atoms.

36 MATERIALS SCIENCE↗