DOI: 10.17188/1720993
title: Materials Data on H26Pd4Pt(C11O8)2 by Materials Project

description: PtPd4H14(C9O8)2(CH3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen carbon molecules and one PtPd4H14(C9O8)2 cluster. In the PtPd4H14(C9O8)2 cluster, Pt2- is bonded in a 4-coordinate geometry to two equivalent Pd2+ and four O2- atoms. Both Pt–Pd bond lengths are 3.27 Å. There are two shorter (2.44 Å) and two longer (2.58 Å) Pt–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to one Pt2-, one Pd2+, one C, and three O2- atoms. The Pd–Pd bond length is 2.64 Å. The Pd–C bond length is 2.37 Å. There are a spread of Pd–O bond distances ranging from 2.60–2.92 Å. In the second Pd2+ site, Pd2+ is bonded in a distorted linear geometry to one Pd2+, one C, and one O2- atom. The Pd–C bond length is 2.24 Å. The Pd–O bond length is 2.51 Å. There are nine inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two C and three H1+ atoms. There is one shorter (1.71 Å) and one longer (1.85 Å) C–C bond length. There are a spread of C–H bond distances ranging from 0.81–1.80 Å. In the second C site, C is bonded in a 2-coordinate geometry to three C, one H1+, and one O2- atom. There is one shorter (1.36 Å) and one longer (1.76 Å) C–C bond length. The C–H bond length is 1.74 Å. The C–O bond length is 2.17 Å. In the third C site, C is bonded in a 5-coordinate geometry to four C and one H1+ atom. There is one shorter (1.39 Å) and one longer (1.72 Å) C–C bond length. The C–H bond length is 1.85 Å. In the fourth C site, C is bonded in a 3-coordinate geometry to two C, one H1+, and one O2- atom. The C–H bond length is 1.37 Å. The C–O bond length is 2.18 Å. In the fifth C site, C is bonded in a distorted water-like geometry to one C and three H1+ atoms. There are a spread of C–H bond distances ranging from 1.08–1.74 Å. In the sixth C site, C is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.37 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.38 Å) C–O bond length. In the eighth C site, C is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.79 Å. In the ninth C site, C is bonded in a single-bond geometry to one Pd2+ and one O2- atom. The C–O bond length is 0.92 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two C atoms. In the fourth H1+ site, H1+ is bonded in a 2-coordinate geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two C atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one C atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pt2-, one C, and one O2- atom. The O–O bond length is 2.08 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt2-, one C, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pd2+ and one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pd2+ and one C atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd2+ and one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pd2+ and one C atom.