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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf7P4 by Materials Project

Hf7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.68 Å) and one longer (3.10 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are one shorter (2.62 Å) and four longer (2.68 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.04 Å. In the fourth Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.57–2.71 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.61–2.87 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.29 Å. In the seventh Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.85 Å) Hf–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to nine Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P2 by Materials Project

Hf3P2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–3.08 Å. In the second Hf site, Hf is bonded to five P atoms to form edge-sharing HfP5 square pyramids. There are a spread of Hf–P bond distances ranging from 2.61–2.66 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.63–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the second P site, P is bonded in a 8-coordinate geometry to eight Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P by Materials Project

Hf3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.72–2.80 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Hf–P bond distances ranging from 2.67–2.82 Å. P is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfP by Materials Project

HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.

36 MATERIALS SCIENCE↗
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↗