Materials Data on CsZn4P3 by Materials Project
CsZn4P3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Cs–P bond lengths are 3.76 Å. Zn2+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Zn2+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Zn2+ atoms.
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