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DOE OSTI2020

Materials Data on HfP3 by Materials Project

HfP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent P+1.33- atoms to form a mixture of distorted corner and face-sharing HfP12 cuboctahedra. There are six shorter (2.80 Å) and six longer (2.82 Å) Hf–P bond lengths. P+1.33- is bonded in a distorted hexagonal planar geometry to four equivalent Hf4+ and two equivalent P+1.33- atoms. Both P–P bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfP2 by Materials Project

HfP2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded in a 9-coordinate geometry to nine P2- atoms. There are a spread of Hf–P bond distances ranging from 2.68–2.79 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 7-coordinate geometry to five equivalent Hf4+ and two equivalent P2- atoms. Both P–P bond lengths are 2.75 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Hf4+ and four P2- atoms. Both P–P bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗