DOE OSTI2020
Zr7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.71–3.15 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are one shorter (2.66 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.75 Å) and one longer (3.06 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.29 Å. In the fifth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.87 Å) Zr–P bond lengths. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.76 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.64–2.88 Å. In the eighth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.