DOI: 10.17188/1744482
title: Materials Data on Fe5SiAs by Materials Project

description: Fe5SiAs 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 one Fe and four As atoms. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–As bond distances ranging from 2.43–2.49 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.87 Å. Both Fe–Si bond lengths are 2.40 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–As bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.73 Å. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Fe–As bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.50 Å) and one longer (2.57 Å) Fe–As bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. Both Fe–Si bond lengths are 2.37 Å. There are one shorter (2.46 Å) and one longer (2.56 Å) Fe–As bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, three Si, and one As atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.75 Å. There are two shorter (2.38 Å) and one longer (2.42 Å) Fe–Si bond lengths. The Fe–As bond length is 2.56 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two As atoms. Both Fe–Fe bond lengths are 2.64 Å. Both Fe–Si bond lengths are 2.36 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) Fe–As bond lengths. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, three Si, and one As atom. There are one shorter (2.46 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Fe–Si bond lengths. The Fe–As bond length is 2.35 Å. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to four Fe, two equivalent Si, and two As atoms. There are one shorter (2.45 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.39 Å. There are one shorter (2.35 Å) and one longer (2.42 Å) Fe–As bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four Fe, two equivalent Si, and two As atoms. Both Fe–Fe bond lengths are 2.58 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Fe–Si bond lengths. There are one shorter (2.35 Å) and one longer (2.41 Å) Fe–As bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to six Fe and four As atoms. There are two shorter (2.50 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–As bond distances ranging from 2.49–2.92 Å. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to five Fe and four As atoms. Both Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–As bond distances ranging from 2.48–2.95 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe, two equivalent Si, and two As atoms. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.46 Å. There are one shorter (2.51 Å) and one longer (3.00 Å) Fe–As bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to eight Fe, two equivalent Si, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.47 Å) and one longer (2.85 Å) Fe–Si bond lengths. There are one shorter (2.50 Å) and one longer (2.58 Å) Fe–As bond lengths. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, one Si, and three As atoms. The Fe–Si bond length is 2.46 Å. There are two shorter (2.50 Å) and one longer (2.51 Å) Fe–As bond lengths. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to six Fe, three Si, and one As atom. There are a spread of Fe–Si bond distances ranging from 2.44–2.48 Å. The Fe–As bond length is 2.47 Å. In the seventeenth Fe site, Fe is bonded in a distorted single-bond geometry to two Fe, four Si, and one As atom. There are two shorter (2.67 Å) and two longer (2.69 Å) Fe–Si bond lengths. The Fe–As bond length is 2.45 Å. In the eighteenth Fe site, Fe is bonded in a 11-coordinate geometry to six Fe, four Si, and one As atom. There are a spread of Fe–Si bond distances ranging from 2.43–2.68 Å. The Fe–As bond length is 2.73 Å. In the nineteenth Fe site, Fe is bonded in a 1-coordinate geometry to six Fe, two equivalent Si, and three As atoms. Both Fe–Si bond lengths are 2.66 Å. There are one shorter (2.48 Å) and two longer (2.73 Å) Fe–As bond lengths. In the twentieth Fe site, Fe is bonded in a 1-coordinate geometry to one Fe, two equivalent Si, and three As atoms. Both Fe–Si bond lengths are 2.66 Å. There are a spread of Fe–As bond distances ranging from 2.46–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eleven 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 As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten Fe atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten Fe atoms. In the third As site, As is bonded in a 11-coordinate geometry to eleven Fe atoms. In the fourth As site, As is bonded in a 11-coordinate geometry to eleven Fe atoms. In the fifth As site, As is bonded in a 10-coordinate geometry to eleven Fe atoms.