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13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(PdO2)2 by Materials Project

Pr(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Pr4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(PdO2)2 by Materials Project

Nd(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Nd–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent Nd2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(PdO2)2 by Materials Project

Y(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.34 Å) and four longer (2.46 Å) Y–O bond lengths. Pd is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Pd–O bond lengths. O is bonded to two equivalent Y and two equivalent Pd atoms to form a mixture of edge and corner-sharing OY2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca(PdO2)3 by Materials Project

Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(PdO2)2 by Materials Project

Gd(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Gd–O bond lengths. Pd is bonded in a square co-planar geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O is bonded to two equivalent Gd and two equivalent Pd atoms to form a mixture of edge and corner-sharing OGd2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Hg3(PdO2)7 by Materials Project

Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two OBaPd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two equivalent OBaPd3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, two Pd+2.57+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pd+2.57+ atoms to form distorted OBa2Pd2 tetrahedra that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and an edgeedge with one OBa2Pd2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Pd+2.57+, and two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdO2 by Materials Project

PdO2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pd–O bond lengths are 2.18 Å. O2- is bonded to four equivalent Pd4+ atoms to form a mixture of corner and edge-sharing OPd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PdO2)2 by Materials Project

Ba(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.74 Å) and four longer (2.80 Å) Ba–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–O bond length. O2- is bonded to two equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdO2 by Materials Project

PdO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.00 Å) and four longer (2.03 Å) Pd–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Pd4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PdO2)2 by Materials Project

BiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiPd2O4 sheet oriented in the (0, 0, 1) direction. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.01 Å. Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd3+ and one Bi2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PdO2)2 by Materials Project

LiBiPd2O4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.97 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to one Li1+, two equivalent Pd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLiBiPd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PdO2)2 by Materials Project

K3Pd2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.67 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.04 Å. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.02 Å. O is bonded to four K and two Pd atoms to form a mixture of distorted corner, edge, and face-sharing OK4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(PdO2)2 by Materials Project

LaPd2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) La–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. O2- is bonded to two equivalent La2+ and two equivalent Pd3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Pd2 tetrahedra.

36 MATERIALS SCIENCE↗