Materials Data on Fe5SiP by Materials Project

Abstract

Fe5SiP crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted tetrahedral geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.34–2.43 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Fe, two equivalent Si, and two P atoms. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Si bond lengths are 2.38 Å. There are one shorter (2.32 Å) and one longer (2.39 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.36 Å) and one longer (2.64 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. Both Fe–Si bond lengths are 2.35 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.77 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.43 Å) and one longer (2.54 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, three Si, and one P atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. There are two shorter (2.34 Å) and one longer (2.41 Å) Fe–Si bond lengths. The Fe–P bond length is 2.55 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two P atoms. Both Fe–Fe bond lengths are 2.56 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.21 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 1-coordinate geometry to five Fe, three Si, and one P atom. There are one shorter (2.46 Å) and one longer (2.55 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.36 Å. The Fe–P bond length is 2.21 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to three Fe, two equivalent Si, and two P atoms. Both Fe–Si bond lengths are 2.36 Å. There are one shorter (2.23 Å) and one longer (2.32 Å) Fe–P bond lengths. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three Fe, two equivalent Si, and two P atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. There are one shorter (2.21 Å) and one longer (2.33 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe and three P atoms. There are one shorter (2.30 Å) and two longer (2.33 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe and three P atoms. All Fe–P bond lengths are 2.33 Å. In the thirteenth Fe site, Fe is bonded in a 1-coordinate geometry to three Fe, two equivalent Si, and one P atom. Both Fe–Si bond lengths are 2.38 Å. The Fe–P bond length is 2.30 Å. In the fourteenth Fe site, Fe is bonded in a 3-coordinate geometry to four Fe, one Si, and two P atoms. The Fe–Fe bond length is 2.54 Å. The Fe–Si bond length is 2.40 Å. There are one shorter (2.35 Å) and one longer (2.40 Å) Fe–P bond lengths. In the fifteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe, one Si, and three P atoms. The Fe–Si bond length is 2.63 Å. There are two shorter (2.36 Å) and one longer (2.38 Å) Fe–P bond lengths. In the sixteenth Fe site, Fe is bonded in a 1-coordinate geometry to three Fe, three Si, and one P atom. There are a spread of Fe–Si bond distances ranging from 2.39–2.58 Å. The Fe–P bond length is 2.35 Å. In the seventeenth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, four Si, and one P atom. There are two shorter (2.62 Å) and two longer (2.65 Å) Fe–Si bond lengths. The Fe–P bond length is 2.26 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to six Fe, four Si, and one P atom. There are a spread of Fe–Si bond distances ranging from 2.33–2.61 Å. The Fe–P bond length is 2.65 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, two equivalent Si, and three P atoms. Both Fe–Si bond lengths are 2.60 Å. There are one shorter (2.25 Å) and two longer (2.63 Å) Fe–P bond lengths. In the twentieth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, two equivalent Si, and three P atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Fe–Si bond lengths. There are a spread of Fe–P bond distances ranging from 2.23–2.65 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. There are five inequivalent P sites. In the first P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the second P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the third P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the fourth P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the fifth P site, P is bonded in a 10-coordinate geometry to ten Fe atoms.