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DOE OSTI2020

Materials Data on Pt(PbO2)2 by Materials Project

Pb2PtO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pt4+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.37 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pt4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Pt4+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPtO3 by Materials Project

CaPtO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.52 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.08 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pt4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form distorted corner-sharing OCa2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pt3O11 by Materials Project

Pt3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pt–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.48 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Pt+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt+4.33+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtO2 by Materials Project

PtO2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtO2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(PtO2)3 by Materials Project

Mg(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.42 Å) Mg–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Pt+3.33+ atoms to form a mixture of distorted corner and edge-sharing OMgPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Pt+3.33+ atoms to form a mixture of corner and edge-sharing OMg2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Pt2O7 by Materials Project

Lu2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.20 Å) and six longer (2.39 Å) Lu–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPtO2 by Materials Project

PtHgO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.08 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.92 Å. O2- is bonded to three equivalent Pt2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OHgPt3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Pt2O7 by Materials Project

Tb2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.46 Å) Tb–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Pt–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OTb2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Pt2O7 by Materials Project

La2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.58 Å) La–O bond lengths. 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 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Pt2O7 by Materials Project

Pt2In2O7 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 55°. All Pt–O bond lengths are 2.02 Å. In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.19 Å) and six longer (2.40 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form OIn4 tetrahedra that share corners with sixteen OIn4 tetrahedra and edges with six equivalent OIn2Pt2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt4+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Pt2O7 by Materials Project

Ho2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.43 Å) Ho–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Pt2O7 by Materials Project

Sm2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.51 Å) Sm–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Pt2O7 by Materials Project

Y2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.45 Å) Y–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Pt–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OY2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Pt2O7 by Materials Project

Er2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.42 Å) Er–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtO3 by Materials Project

PtO3 is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pt6+ 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 1.97 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Pt6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Pt3O11 by Materials Project

La3Pt3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.03 Å) and two longer (2.05 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two equivalent Pt+4.33+ atoms to form distorted OLa2Pt2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Pt2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Pt2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent La3+ and two equivalent Pt+4.33+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Pt2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Pt2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Pt2O7 by Materials Project

Sc2Pt2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.16 Å) and six longer (2.31 Å) Sc–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OSc2Pt2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtO2 by Materials Project

PtO2 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two PtO2 sheets oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.

36 MATERIALS SCIENCE↗