We present distribution functions and mark correlations of the shapes of massive dark matter halos derived from Hubble volume simulations of a ÃCDM universe. We measure both position and velocity shapes within spheres that encompass a mean density 200 times the critical value and calibrate small-N systematic errors using Poisson realizations of isothermal spheres and higher resolution simulations. For halos more massive than 3 ; 10 14 h À1 M , the shape distribution function peaks at (minor/major, intermediate/major) axial ratios of (0.64, 0.76) in position and is rounder in velocity, peaking at (0.72, 0.82). Halo shapes are rounder at lower mass and/or redshift; the mean minoraxis ratio in position follows hc/ai(M ; z) ¼ c 15;0 ½1 À ln (M/10 15 h À1 M ) (1 þ z) À , with c 15;0 ¼ 0:631 AE 0:001, ¼ 0:023 AE 0:002, and ¼ 0:086 AE 0:004. Position and velocity principal axes are well aligned in direction, with median alignment angle 22 , and the axial ratios in these spaces are correlated in magnitude. We investigate mark correlations of halo pair orientations using two measures: a simple scalar product shows !1% alignment extending to 30 h À1 Mpc, while a filamentary statistic exhibits nonrandom alignment extending to scales $200 h À1 Mpc, 10 times the sample two-point correlation length and well into the regime of negative two-point correlation. Shapes of cluster halos are little affected by the large-scale environment; the distribution of supercluster member minor-axis ratios differs from that of the general population at only the few percent level.