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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSiPt by Materials Project

BaPtSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to one Pt2+ and four equivalent Si4- atoms. The Ba–Pt bond length is 3.13 Å. There are one shorter (3.37 Å) and three longer (3.55 Å) Ba–Si bond lengths. Pt2+ is bonded to one Ba2+ and three equivalent Si4- atoms to form distorted corner-sharing PtBaSi3 trigonal pyramids. All Pt–Si bond lengths are 2.41 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Ba2+ and three equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi3Pt by Materials Project

BaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.31–3.42 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.47 Å) and one longer (2.58 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 Ba2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ba2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi12Pt5 by Materials Project

BaPt5Si12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Pt2- atoms. All Ba–Pt bond lengths are 3.48 Å. There are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.75 Å. In the fifth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.89 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. All Pt–Si bond lengths are 2.54 Å. There are six inequivalent Si+0.67+ sites. In the first Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the fourth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the fifth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the sixth Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.

36 MATERIALS SCIENCE↗