Table 1. Optimized Atomic Displacements of the TiO₂(011)/H₂O and TiO₂(011)-(2 × 1) Structures Resulting from Analysis of SXRD Data.

	displacements (Å)
atoma	Δx [H2O: UHV]	Δy [H2O: UHV]	Δz [H2O: UHV]
O(1′)	N/A	N/A	N/A
O(1)	0.05 ± 0.02	0.02 ± 0.03	0.16 ± 0.02
	–2.48 ± 0.02	2.91 ± 0.03	0.59 ± 0.03
Ti(1)	0.03 ± 0.01	0.00 ± 0.01	0.01 ± 0.01
	–0.56 ± 0.01	0.32 ± 0.01	0.42 ± 0.01
O(2)	–0.01 ± 0.02	–0.15 ± 0.02	0.15 ± 0.02
	–0.12 ± 0.02	–0.31 ± 0.02	–0.06 ± 0.03
O(3)	–0.01 ± 0.02	–0.09 ± 0.02	–0.03 ± 0.02
	–0.05 ± 0.01	0.27 ± 0.03	–0.04 ± 0.03
Ti(2)	–0.04 ± 0.01	–0.01 ± 0.01	0.01 ± 0.01
	–0.08 ± 0.01	–1.76 ± 0.01	–0.77 ± 0.01
O(4)	0.02 ± 0.02	–0.02 ± 0.02	0.05 ± 0.02
	–0.11 ± 0.01	0.43 ± 0.03	0.01 ± 0.03
O(5)	0.02 ± 0.02	–0.08 ± 0.02	0.00 ± 0.02
	0.05 ± 0.01	0.02 ± 0.02	–0.08 ± 0.02
Ti(3)	–0.01 ± 0.01	–0.01 ± 0.01	0.01 ± 0.01
	–0.17 ± 0.01	–0.03 ± 0.01	–0.07 ± 0.01

^aFigures 1 and 3 provide a key to the identity of the atoms. A positive value for x, y, and z indicates a displacement in the [1̅00], [011̅], and [011] directions, respectively.