Materials Data on Hf20Co5P11 by Materials Project

Abstract

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.