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DOE OSTI2020

Materials Data on Eu2CoPtO6 by Materials Project

Eu2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.77 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.03 Å) and four longer (2.04 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OEu2CoPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Co2+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2ZnPtO6 by Materials Project

Nd2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. All Pt–O bond lengths are 2.06 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing ONd2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH6PtO6 by Materials Project

CaPt(OH)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Ca–O bond lengths are 2.39 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Pt–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to one Ca2+, one Pt4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na2Pt(WO6)6 by Materials Project

K6Na2Pt(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. Na is bonded in a 4-coordinate geometry to three equivalent O atoms. All Na–O bond lengths are 2.45 Å. W is bonded to six O atoms to form distorted WO6 octahedra that share an edgeedge with one PtO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. Pt is bonded to six equivalent O atoms to form PtO6 octahedra that share edges with six equivalent WO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a see-saw-like geometry to one K, one Na, and two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to two equivalent W atoms. In the fourth O site, O is bonded to one K, two equivalent W, and one Pt atom to form a mixture of distorted corner and edge-sharing OKPtW2 trigonal pyramids. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ZnPtO6 by Materials Project

Sm2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Zn–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OSm2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2NiPtO6 by Materials Project

Pr2PtNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.78 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OPr2NiPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2H6PtO6 by Materials Project

Li2PtH6O6 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Li2PtH6O6 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent PtO6 octahedra. All Li–O bond lengths are 2.14 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share edges with six equivalent LiO6 octahedra. All Pt–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one Pt4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgPtO6 by Materials Project

MgPr2PtO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.80 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Pr3+, and one Pt4+ atom to form distorted corner-sharing OPr2MgPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Pr3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnPtO6 by Materials Project

Gd2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.84 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.11 Å) and two longer (2.13 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OGd2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2CoPtO6 by Materials Project

Ho2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.80 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OHo2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Co2+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgPtO6 by Materials Project

MgSm2PtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are two shorter (2.07 Å) and four longer (2.09 Å) Mg–O bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Sm3+, and one Pt4+ atom to form distorted corner-sharing OSm2MgPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrY2Cu2PtO10 by Materials Project

Ba2SrY2PtCu2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–3.26 Å. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.68 Å) Sr–O bond lengths. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share edges with two equivalent YO7 pentagonal bipyramids and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.27–2.51 Å. Pt6+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with two equivalent YO7 pentagonal bipyramids. There are two shorter (2.04 Å) and four longer (2.06 Å) Pt–O bond lengths. Cu1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, one Y3+, one Pt6+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the second O2- site, O2- is bonded to three equivalent Ba2+, one Y3+, one Pt6+, and one Cu1+ atom to form distorted OBa3YCuPt octahedra that share corners with eleven OBa2SrYCuPt octahedra, edges with two equivalent OBa3YCuPt octahedra, and faces with four equivalent OBa2SrYCuPt octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, two equivalent Y3+, and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnPtO6 by Materials Project

Eu2PtZnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.80 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Eu3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OEu2ZnPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtO by Materials Project

PtO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.31 Å. O2- is bonded to six equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OPt6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtO2 by Materials Project

PtO2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(PtO2)3 by Materials Project

CoPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.41 Å) Co–O bond lengths. 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 equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Pt+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCoPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Pt+3.33+ atoms to form a mixture of edge and corner-sharing OCo2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pt2O7 by Materials Project

Pt2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Pt–O bond lengths are 2.04 Å. Sb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.51 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sb3+ atoms to form OSb4 tetrahedra that share corners with sixteen OSb4 tetrahedra and edges with six equivalent OSb2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt4+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing OSb2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pt2O7 by Materials Project

Bi2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Pt–O bond lengths are 2.06 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.56 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗