Table 2.

Atomic fractional coordinates of Fe₄O₅

Atom	Wyckoff position	Method	x	y	z
Fe1	4a		0	0	0
Fe2	8f	SXD	0	0.2616(4)	0.1131(11)
		DFT	0	0.2623	0.1161
		XRPD	0	0.2657 (4)	0.1160 (3)
Fe3	4c	SXD	0	0.5048(6)	1/4
		DFT	0	0.4995	1/4
		XRPD	0	0.5038 (5)	1/4
O1	4c	SXD	0	0.158(3)	1/4
		DFT	0	0.1567	1/4
		XRPD	0	0.174 (2)	1/4
O2	8f	SXD	0	0.365(3)	0.55(1)
		DFT	0	0.3681	0.5375
		XRPD	0	0.3566 (12)	0.5389(10)
O3	8f	SXD	0	0.085 (3)	0.643 (9)
		DFT	0	0.0838	0.6422
		XRPD	0	0.090 (1)	0.6372 (9)

SXD, X-ray structural refinement of single-crystal (10 GPa); XRPD, powder diffraction data (10.5 GPa); DFT, ab initio calculation (10 GPa).