DOE OSTI2020
Fe9BP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two B and one P atom. There are one shorter (2.11 Å) and one longer (2.45 Å) Fe–B bond lengths. The Fe–P bond length is 2.31 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.14 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.13 Å. There are one shorter (2.31 Å) and one longer (2.49 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.34 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.37 Å. There are one shorter (2.24 Å) and one longer (2.28 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two B and one P atom. There are one shorter (2.11 Å) and one longer (2.49 Å) Fe–B bond lengths. The Fe–P bond length is 2.31 Å. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.24 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.33 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.35 Å. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.24 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.27 Å. There are one shorter (2.24 Å) and one longer (2.33 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to one B and two P atoms. The Fe–B bond length is 2.26 Å. There are one shorter (2.24 Å) and one longer (2.34 Å) Fe–P bond lengths. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Fe–B bond lengths. There are one shorter (2.32 Å) and one longer (2.33 Å) Fe–P bond lengths. In the fourteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.33 Å) and one longer (2.36 Å) Fe–P bond lengths. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.33 Å) and one longer (2.35 Å) Fe–P bond lengths. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.21 Å) and one longer (2.27 Å) Fe–B bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Fe–P bond lengths. In the seventeenth Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the eighteenth Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the nineteenth Fe site, Fe is bonded to two B and two equivalent P atoms to form distorted corner-sharing FeB2P2 tetrahedra. There are one shorter (2.16 Å) and one longer (2.19 Å) Fe–B bond lengths. There are one shorter (2.26 Å) and one longer (2.31 Å) Fe–P bond lengths. In the twentieth Fe site, Fe is bonded to one B and three P atoms to form distorted corner-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.15 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the twenty-first Fe site, Fe is bonded to one B and three P atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.14 Å. There are one shorter (2.27 Å) and two longer (2.30 Å) Fe–P bond lengths. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to two B and two equivalent P atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–B bond lengths. There are one shorter (2.25 Å) and one longer (2.33 Å) Fe–P bond lengths. In the twenty-third Fe site, Fe is bonded in a 4-coordinate geometry to one B and three P atoms. The Fe–B bond length is 2.15 Å. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the twenty-fourth Fe site, Fe is bonded to one B and three P atoms to form a mixture of distorted corner and edge-sharing FeBP3 tetrahedra. The Fe–B bond length is 2.13 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.34 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted water-like geometry to one B and one P atom. The Fe–B bond length is 2.13 Å. The Fe–P bond length is 2.32 Å. In the twenty-sixth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.17 Å. The Fe–P bond length is 2.34 Å. In the twenty-seventh Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.15 Å. The Fe–P bond length is 2.34 Å. In the twenty-eighth Fe site, Fe is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. In the twenty-ninth Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.26 Å) and one longer (2.33 Å) Fe–P bond lengths. In the thirtieth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.13 Å. The Fe–P bond length is 2.34 Å. In the thirty-first Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.22 Å. The Fe–P bond length is 2.34 Å. In the thirty-second Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.30 Å) and one longer (2.34 Å) Fe–P bond lengths. In the thirty-third Fe site, Fe is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Fe–P bond lengths. In the thirty-fourth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.21 Å. The Fe–P bond length is 2.33 Å. In the thirty-fifth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.19 Å. The Fe–P bond length is 2.32 Å. In the thirty-sixth Fe site, Fe is bonded in a 2-coordinate geometry to one B and one P atom. The Fe–B bond length is 2.19 Å. The Fe–P bond length is 2.32 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the third B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to nine Fe atoms. There are eight inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Fe atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to nine Fe atoms.