. 2024 Feb 12;146(7):4783–4794. doi: 10.1021/jacs.3c12843

Table 2. Comparison of Room-Temperature Lattice Parameter a and High-Temperature Thermal Expansion Coefficient a_L (for the Temperature Range 300 ≤ T/K ≤ 2500) with Values from Other Computational (Comp.) and Experimental (Expt.) Studies^a.

a/Å	a_L/10^–6 K^–1	expt./comp.	references
10.830	10.53	comp., MBP	rhis study
10.7997	9.0	expt.	(78)
10.8128	10.3	expt.	(54)
10.794	7.0	expt.	(79)
10.812	7.76	expt.	(80)
10.828	6.96	comp., EPP	(81)

The value of ref (81) was converted to a room-temperature lattice parameter. (MBP, many-body potentials; EPP, empirical pair potentials).

Table 2. Comparison of Room-Temperature Lattice Parameter a and High-Temperature Thermal Expansion Coefficient aL (for the Temperature Range 300 ≤ T/K ≤ 2500) with Values from Other Computational (Comp.) and Experimental (Expt.) Studiesa.