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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPt5 by Materials Project

CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt2 by Materials Project

CaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Ca–Pt bond lengths are 3.20 Å. Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pt2 by Materials Project

Ca3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pt atoms. All Ca–Pt bond lengths are 3.08 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.97–3.27 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.91 Å) and three longer (3.10 Å) Ca–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Pt2 by Materials Project

Ca5Pt2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.89–3.50 Å. In the second Ca site, Ca is bonded to four equivalent Pt atoms to form distorted edge-sharing CaPt4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.07 Å) Ca–Pt bond lengths. In the third Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.94–3.12 Å. Pt is bonded in a 7-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt2 by Materials Project

CaPt2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.19–3.22 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. In the second Pt site, Pt is bonded to six equivalent Ca and six Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.77 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Pt3 by Materials Project

Ca5Pt3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.00–3.44 Å. In the second Ca site, Ca is bonded to four equivalent Pt atoms to form distorted edge-sharing CaPt4 tetrahedra. All Ca–Pt bond lengths are 2.94 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗