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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaSiPt by Materials Project

CaPtSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing CaSi4 tetrahedra. There are three shorter (3.20 Å) and one longer (3.25 Å) Ca–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pt–Si bond lengths are 2.33 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Ca2+ and three equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiPt by Materials Project

CaPtSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.04–3.24 Å. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.46 Å. Si4- is bonded in a 3-coordinate geometry to five equivalent Ca2+ and three equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiPt by Materials Project

CaPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Ca–Si bond distances ranging from 3.03–3.27 Å. Pt2+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing PtSi4 trigonal pyramids. There are a spread of Pt–Si bond distances ranging from 2.53–2.62 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Ca2+ and four equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSi3Pt by Materials Project

CaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing CaSi12 cuboctahedra. There are a spread of Ca–Si bond distances ranging from 3.15–3.36 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.40 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ca2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ca2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si5Pt3 by Materials Project

Ca2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to three equivalent Pt and ten Si+0.80- atoms. There are one shorter (3.13 Å) and two longer (3.22 Å) Ca–Pt bond lengths. There are a spread of Ca–Si bond distances ranging from 3.04–3.29 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Si+0.80- atoms. There are four shorter (2.49 Å) and two longer (2.68 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to three equivalent Ca2+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.47 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Ca2+, three Pt, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Ca2+, three Pt, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗