Table 2. Optimized Atomic Coordinates of the TiO₂(011)/H₂O Structure Resulting from Analysis of SXRD Data.

atoma	bulk terminated (x, y, z) coordinates (Å)	TiO2(011)/H2O (x, y, z) coordinates (Å)
O(1′)	N/A	–1.44, 3.41, 1.89
O(1)	0.89, 1.90, 0.83	0.94, 1.92, 0.99
Ti(1)	0.00, 0.00, 0.00	0.03, 0.00, 0.01
O(2)	–1.40, 0.83, −0.83	–1.41, 0.68, −0.68
O(3)	1.40, 1.90, −1.90	1.39, 1.81, −1.93
Ti(2)	0.00, 2.73, −2.73	–0.04, 2.72, −2.72
O(4)	–1.40, 3.57, −3.56	–1.38, 3.55, −3.51
O(5)	0.89, 1.90, −4.63	0.91, 1.82, −4.63
Ti(3)	0.00, 0.00, −5.46	–0.01, −0.01, −5.45

^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.