Materials Data on Fe4Ni5P3 by Materials Project

Abstract

Fe4Ni5P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.24 Å) and one longer (2.38 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.77 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.78 Å. There are one shorter (2.25 Å) and one longer (2.37 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.78 Å. There are one shorter (2.25 Å) and one longer (2.36 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.25 Å) and one longer (2.37 Å) Fe–P bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.80 Å. There are one shorter (2.29 Å) and one longer (2.34 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.76 Å. There are one shorter (2.27 Å) and one longer (2.35 Å) Fe–P bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Fe–P bond lengths. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.28 Å) and one longer (2.34 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Fe–P bond lengths. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.33 Å. In the fourteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.52–2.61 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.28–2.32 Å. There are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are one shorter (2.52 Å) and two longer (2.69 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.34 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.34 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to five Fe, five Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Fe, five Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the thirteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fifteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the sixteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventeenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the eighteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the nineteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the twentieth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two Fe and seven Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two Fe and seven Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms.