Fig. 5: Structural comparison of \({p}_{a,rc}[{CO}_{2}]\) and \({p}_{a,rc}[CO+{O}_{2}]\) phases.
![Fig. 5: Structural comparison of
$${p}_{a,rc}[{CO}_{2}]$$
p
a
,
r
c
[
C
O
2
]
and
$${p}_{a,rc}[CO+{O}_{2}]$$
p
a
,
r
c
[
C
O
+
O
2
]
phases.](http://media.springernature.com/full/springer-static/image/art%3A10.1038%2Fs42004-025-01802-w/MediaObjects/42004_2025_1802_Fig5_HTML.png?as=webp)
Comparative analysis of the structural features of the recovered polymeric phases of CO2 (pa,rc[CO2] at 200 K) and CO+O2 (pa,rc[CO+O2] at 300 K). a Pairwise radial distribution function, g(r), for both systems at near-ambient pressures. b Comparison of chain structures, with carbon and oxygen atoms shown in gray and red, respectively. Here, 5l, 5n, and 6i indicate 5-member chain-linked, 5-member networked, and 6-member interlocked rings, respectively. c Partial crystal orbital Hamiltonian population (pCOHP) for pa[CO+O2] for C-centered (top-left) and O-centered (top-right) bondings, as well as the integrated COHP as a function of bond order for selected pressures. d Nearest neighbor coordination number (NNCN) histograms for C−O, O−C, O−O, and C−C pairs.
