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The electron density and atomic displacements in the perovskite SrTiO3 have been studied using extensive and accurate γ-ray diffraction data (λ = 0.0392 Å) at room temperature. The six strongest low-order structure factors have been determined under extinction-free conditions. Gram–Charlier series expansion of the thermal parameters have revealed no evidence for anharmonicity. The population of the 3d subshell on Ti is found to be close to zero, in agreement with the observed magnetic behaviour. The electronic properties at the bond critical points indicate ionic Ti—O and Sr—O interactions of different strengths, which is corroborated by the net charges of the atomic basins [q(Sr) = 1.18 |e|, q(Ti) = 3.10 |e|, q(O) = −1.42 |e|]. A critical comparison is made with earlier experimental results from laboratory X-ray, synchrotron X-ray, electron and neutron diffraction studies. Agreement and discrepancies are identified and resolved.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks I, global


Structure factor file (CIF format)
Contains datablock I

Computing details top

Data reduction: xtal_ADDREF_SORTRF; program(s) used to solve structure: Xtal; program(s) used to refine structure: Xtal; molecular graphics: Xtal; software used to prepare material for publication: xtal_CIFIO.

(I) top
Crystal data top
SrTiO3V = 59.56 Å3
Cubic, p_m_3_mDx = 5.116 Mg m3
Hall symbol: -p_4_2_3Gamma-radiation (316.5 KeV)
a = 3.9053 ÅT = 293 K
Data collection top
776 measured reflectionsθmax = 3.9°, θmin = 0.3°
174 independent reflectionsh = 012
174 reflections with refl_observed_if_F2_ > _.000_σ(F2)k = 812
Rint = 0.012l = 28
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
Atomic displacement parameters (Å2) top

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