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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf2Co4P3 by Materials Project

Hf2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to ten Co and six P atoms. There are a spread of Hf–Co bond distances ranging from 2.79–3.22 Å. There are two shorter (2.73 Å) and four longer (2.79 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 5-coordinate geometry to eight Co and five P atoms. There are a spread of Hf–Co bond distances ranging from 2.69–2.79 Å. There are one shorter (2.54 Å) and four longer (2.63 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Co and six equivalent P atoms. There are six shorter (2.99 Å) and three longer (3.07 Å) Hf–Co bond lengths. All Hf–P bond lengths are 2.77 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are one shorter (2.18 Å) and three longer (2.28 Å) Co–P bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are two shorter (2.20 Å) and two longer (2.30 Å) Co–P bond lengths. In the third Co site, Co is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the fourth Co site, Co is bonded in a distorted trigonal planar geometry to six equivalent Hf and three equivalent P atoms. All Co–P bond lengths are 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Hf and five Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2CoP by Materials Project

Hf2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.63–2.86 Å. There are two shorter (2.73 Å) and one longer (2.80 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.65 Å) and one longer (2.85 Å) Hf–Co bond lengths. There are three shorter (2.71 Å) and one longer (2.78 Å) Hf–P bond lengths. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCoP by Materials Project

HfCoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent P atoms. There are a spread of Hf–Co bond distances ranging from 2.76–2.96 Å. There are three shorter (2.64 Å) and two longer (2.67 Å) Hf–P bond lengths. Co is bonded in a 4-coordinate geometry to six equivalent Hf and four equivalent P atoms. There are a spread of Co–P bond distances ranging from 2.29–2.43 Å. P is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4CoP by Materials Project

Hf4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Hf–Co bond lengths are 2.68 Å. Both Hf–P bond lengths are 2.77 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. P is bonded in a 10-coordinate geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf20Co5P11 by Materials Project

Hf20Co5P11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.19 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.69 Å. There are a spread of Hf–P bond distances ranging from 2.67–3.22 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.68 Å. There are a spread of Hf–P bond distances ranging from 2.68–3.23 Å. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to two Co and three P atoms. There are one shorter (2.64 Å) and one longer (2.79 Å) Hf–Co bond lengths. There are two shorter (2.73 Å) and one longer (3.24 Å) Hf–P bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.61 Å) and one longer (2.73 Å) Hf–Co bond lengths. There are two shorter (2.69 Å) and one longer (2.75 Å) Hf–P bond lengths. In the sixth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the seventh Hf site, Hf is bonded in a 6-coordinate geometry to two Co and four P atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Hf–Co bond lengths. There are two shorter (2.66 Å) and two longer (2.70 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.74 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the ninth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.55 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.77 Å. In the tenth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.52 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.78 Å. In the eleventh Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.69–2.78 Å. In the twelfth Hf site, Hf is bonded in a 6-coordinate geometry to three Co and three P atoms. There are two shorter (2.56 Å) and one longer (2.68 Å) Hf–Co bond lengths. There are two shorter (2.74 Å) and one longer (2.82 Å) Hf–P bond lengths. In the thirteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.67 Å) and one longer (2.92 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.67–2.79 Å. In the fourteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.70 Å) and one longer (2.91 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.64–2.78 Å. In the fifteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.79 Å. In the sixteenth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.93 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.66–2.78 Å. In the seventeenth Hf site, Hf is bonded to two equivalent Co and three P atoms to form distorted edge-sharing HfCo2P3 trigonal bipyramids. Both Hf–Co bond lengths are 2.61 Å. There are two shorter (2.73 Å) and one longer (2.77 Å) Hf–P bond lengths. In the eighteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.74 Å. In the nineteenth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the twentieth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are four shorter (2.66 Å) and one longer (2.74 Å) Hf–P bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.30 Å. In the fifth Co site, Co is bonded to seven Hf atoms to form distorted CoHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. There are eleven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the seventh P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the eighth P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the ninth P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids. In the tenth P site, P is bonded to seven Hf atoms to form distorted PHf7 pentagonal bipyramids that share edges with two equivalent CoHf7 pentagonal bipyramids and edges with two equivalent PHf7 pentagonal bipyramids. In the eleventh P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5CoP3 by Materials Project

Hf5CoP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.73 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.65–2.79 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.67 Å. There are a spread of Hf–P bond distances ranging from 2.66–3.22 Å. In the fourth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.68–2.75 Å. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗