DOI: 10.17188/1694813
title: Materials Data on Fe65(BN)6 by Materials Project

description: (Fe)65(BN)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BN sheet oriented in the (0, 0, 1) direction and one Fe sheet oriented in the (0, 0, 1) direction. In the BN sheet, there are six inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three N atoms. All B–N bond lengths are 1.39 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three B atoms. In the second N site, N is bonded in a trigonal planar geometry to three B atoms. In the third N site, N is bonded in a trigonal planar geometry to three B atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three B atoms. In the fifth N site, N is bonded in a trigonal planar geometry to three B atoms. In the sixth N site, N is bonded in a trigonal planar geometry to three B atoms. In the Fe sheet, there are sixty-five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. In the fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the sixth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the seventh Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are four shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the ninth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.45 Å. In the tenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the thirteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the fifteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the seventeenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. The Fe–Fe bond length is 2.51 Å. In the eighteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. In the nineteenth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. In the twentieth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Fe–Fe bond lengths. In the twenty-first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. In the twenty-second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the twenty-third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.51 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.53 Å. In the twenty-seventh Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Fe–Fe bond lengths. In the twenty-eighth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the twenty-ninth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. The Fe–Fe bond length is 2.51 Å. In the thirtieth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. In the thirty-first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.54 Å. In the thirty-second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the thirty-third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.53 Å. In the thirty-fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.51 Å. In the thirty-fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. In the thirty-sixth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.54 Å. In the thirty-seventh Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are one shorter (2.52 Å) and two longer (2.55 Å) Fe–Fe bond lengths. In the thirty-eighth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Fe–Fe bond lengths. In the thirty-ninth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. The Fe–Fe bond length is 2.51 Å. In the fortieth Fe site, Fe is bonded in a 10-coordinate geometry to six Fe atoms. In the forty-first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the forty-second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the forty-third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the forty-fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the forty-fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. In the forty-sixth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.54 Å. In the forty-seventh Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.51 Å. In the forty-eighth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are four shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the forty-ninth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.44 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the fiftieth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.45 Å. In the fifty-first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the fifty-second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the fifty-third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the fifty-fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the fifty-fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifty-sixth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifty-seventh Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. The Fe–Fe bond length is 2.51 Å. In the fifty-eighth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. The Fe–Fe bond length is 2.51 Å. In the fifty-ninth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. In the sixtieth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. In the sixty-first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the sixty-second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Fe–Fe bond lengths. In the sixty-third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the sixty-fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. The Fe–Fe bond length is 2.51 Å. In the sixty-fifth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms.