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CuBrP4S3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules and four CuBr clusters. In each CuBr cluster, Cu1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both Cu–Br bond lengths are 2.48 Å. Br1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms.
CuBrP4S3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuBr ribbons oriented in the (1, 0, 0) direction. In each CuBr ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two Br1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms.