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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PdSe by Materials Project

PdSe crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSe2 by Materials Project

PdSe2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two PdSe2 sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se4 by Materials Project

Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.54 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.89 Å. In the third Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.59–2.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd7Se2 by Materials Project

Pd7Se2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Se atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three equivalent Se atoms. There are a spread of Pd–Se bond distances ranging from 2.51–2.90 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted linear geometry to two equivalent Se atoms. Both Pd–Se bond lengths are 2.48 Å. Se is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd4Se by Materials Project

Pd4Se crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to two equivalent Se atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Pd–Se bond lengths. Se is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗