Materials Data on PdSe2 by Materials Project

Abstract

PdSe2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PdSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Pd–Se bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the third Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Pd–Se bond lengths. In the fourth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the fifth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.46 Å. In the sixth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom.