Materials Data on ZrP3 by Materials Project
ZrP3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to twelve P+0.67- atoms to form a mixture of corner, edge, and face-sharing ZrP12 cuboctahedra. There are four shorter (2.67 Å) and eight longer (2.94 Å) Zr–P bond lengths. There are two inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a 8-coordinate geometry to four equivalent Zr2+ and four equivalent P+0.67- atoms. All P–P bond lengths are 2.67 Å. In the second P+0.67- site, P+0.67- is bonded in a square co-planar geometry to four equivalent Zr2+ atoms.
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