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DOE OSTI2020

Materials Data on ZrGaPt by Materials Project

PtGaZr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are four shorter (2.85 Å) and one longer (2.86 Å) Zr–Pt bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.62 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnPt by Materials Project

ScPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (2.95 Å) and one longer (2.97 Å) Sc–Pt bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Sc–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.74 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGePt by Materials Project

LaPtGe is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Pt and six equivalent Ge atoms to form a mixture of edge and face-sharing LaGe6Pt6 cuboctahedra. All La–Pt bond lengths are 3.30 Å. There are four shorter (3.28 Å) and two longer (3.35 Å) La–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Pt–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six equivalent La and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four Si4- atoms. All Pt–Si bond lengths are 2.75 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Pt+1.33+ atoms. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to eight Pt+1.33+ atoms. All Si–Pt bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPt3 by Materials Project

Pt3Mo1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo6+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Mo–Pt bond lengths are 2.74 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Mo6+ and nine Pt2- atoms to form a mixture of face, edge, and corner-sharing PtMo3Pt9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.89 Å) Pt–Pt bond lengths. In the second Pt2- site, Pt2- is bonded to twelve Pt2- atoms to form PtPt12 cuboctahedra that share corners with six equivalent PtPt12 cuboctahedra, edges with eighteen PtMo3Pt9 cuboctahedra, and faces with eighteen PtMo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å. In the third Pt2- site, Pt2- is bonded to three equivalent Mo6+ and nine Pt2- atoms to form a mixture of face, edge, and corner-sharing PtMo3Pt9 cuboctahedra. All Pt–Mo bond lengths are 2.74 Å. There are six shorter (2.80 Å) and three longer (2.89 Å) Pt–Pt bond lengths. In the fourth Pt2- site, Pt2- is bonded to sixteen Pt2- atoms to form a mixture of face, edge, and corner-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–5.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2Pt by Materials Project

CsK2Pt crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs is bonded in a distorted square co-planar geometry to four Pt atoms. All Cs–Pt bond lengths are 3.99 Å. K is bonded in a bent 120 degrees geometry to two equivalent Pt atoms. Both K–Pt bond lengths are 3.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Pt–K bond lengths are 3.31 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to four equivalent Cs and four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pt2 by Materials Project

Pr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in an octahedral geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.01 Å) and three longer (3.19 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.99–3.45 Å. Pt is bonded in a 9-coordinate geometry to eight Pr and one Pt atom. The Pt–Pt bond length is 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Pt by Materials Project

Co3Pt is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with twelve equivalent CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with eighteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. In the third Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six equivalent PtCo6Pt6 cuboctahedra, corners with sixteen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with thirty-four CoCo9Pt3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–5.26 Å. In the fifth Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. All Co–Pt bond lengths are 2.68 Å. Pt is bonded to six equivalent Co and six equivalent Pt atoms to form PtCo6Pt6 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve equivalent CoCo9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USnPt by Materials Project

UPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.07 Å) and one longer (3.08 Å) U–Pt bond lengths. There are two shorter (3.24 Å) and four longer (3.40 Å) U–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.83 Å. Sn is bonded in a 12-coordinate geometry to six equivalent U and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSnPt by Materials Project

ErPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.03 Å) and one longer (3.06 Å) Er–Pt bond lengths. There are two shorter (3.21 Å) and four longer (3.34 Å) Er–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlPt by Materials Project

HfPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are one shorter (2.84 Å) and four longer (2.85 Å) Hf–Pt bond lengths. There are two shorter (3.01 Å) and four longer (3.16 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. Al is bonded in a 4-coordinate geometry to six equivalent Hf and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(PtO2)3 by Materials Project

NiPt3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pt–O bond length. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pt–O bond distances ranging from 2.03–2.09 Å. Ni2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 2.17–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Ni2+ atoms to form ONi2Pt2 tetrahedra that share corners with ten ONi2Pt2 tetrahedra and edges with three ONiPt3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pt+3.33+ and one Ni2+ atom. In the third O2- site, O2- is bonded to three Pt+3.33+ and one Ni2+ atom to form distorted ONiPt3 tetrahedra that share corners with eight ONiPt3 tetrahedra and edges with two equivalent ONi2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThGaPt by Materials Project

ThPtGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Pt and six equivalent Ga atoms. There are four shorter (3.03 Å) and one longer (3.04 Å) Th–Pt bond lengths. There are two shorter (3.27 Å) and four longer (3.35 Å) Th–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.73 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.85 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Th and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSnPt by Materials Project

LuPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. All Lu–Pt bond lengths are 3.01 Å. There are two shorter (3.20 Å) and four longer (3.29 Å) Lu–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySnPt by Materials Project

DyPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.04 Å) and one longer (3.06 Å) Dy–Pt bond lengths. There are two shorter (3.23 Å) and four longer (3.35 Å) Dy–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Pt2 by Materials Project

Sr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in an octahedral geometry to six equivalent Pt atoms. All Sr–Pt bond lengths are 3.24 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.08 Å) and three longer (3.24 Å) Sr–Pt bond lengths. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.15–3.67 Å. Pt is bonded in a 9-coordinate geometry to eight Sr and one Pt atom. The Pt–Pt bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbPt by Materials Project

RbK2Pt crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb is bonded in a square co-planar geometry to four Pt atoms. All Rb–Pt bond lengths are 3.84 Å. K is bonded in a water-like geometry to two equivalent Pt atoms. Both K–Pt bond lengths are 3.33 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All Pt–K bond lengths are 3.33 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbInPt by Materials Project

YbPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. All Yb–Pt bond lengths are 3.06 Å. There are two shorter (3.25 Å) and four longer (3.36 Å) Yb–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. All Pt–In bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent In atoms. All Pt–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb and four Pt atoms.

36 MATERIALS SCIENCE↗