Materials Data on Zn3PBr3 by Materials Project

Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms.