Title: Materials Data on Fe32O35 by Materials Project

Abstract

Fe32O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Fe+2.19+ sites. In the first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.22 Å. In the second Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Fe–O bond distances ranging from 2.04–2.39 Å. In the third Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Fe–O bond distances ranging from 2.06–2.37 Å. In the fourth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.03–2.27 Å. In the fifth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to formmore » a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.06–2.30 Å. In the sixth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the seventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Fe–O bond distances ranging from 1.98–2.40 Å. In the eighth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the ninth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Fe–O bond distances ranging from 2.00–2.40 Å. In the tenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the eleventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the twelfth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.00–2.35 Å. In the thirteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 2.02–2.27 Å. In the fourteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 2.08–2.22 Å. In the fifteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Fe–O bond distances ranging from 2.01–2.36 Å. In the seventeenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Fe–O bond distances ranging from 2.02–2.33 Å. In the eighteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. In the nineteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the twentieth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. In the twenty-first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. In the twenty-second Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. In the twenty-third Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the twenty-fourth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 2.07–2.35 Å. In the twenty-fifth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–25°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the twenty-sixth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Fe–O bond distances ranging from 2.08–2.34 Å. In the twenty-seventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the twenty-eighth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. In the twenty-ninth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the thirtieth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.13–2.33 Å. In the thirty-first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the thirty-second Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.96–2.24 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.19+ atoms. In the second O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with nine OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with four OFe6 octahedra, a cornercorner with one OFe5 square pyramid, corners with two equivalent OFe4 trigonal pyramids, edges with six OFe6 octahedra, and edges with two equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–17°. In the fourth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with nine OFe6 octahedra, an edgeedge with one OFe5 square pyramid, and edges with two equivalent OFe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, a cornercorner with one OFe4 trigonal pyramid, edges with eight OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe4 trigonal pyramids, edges with eight OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Fe+2.19+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OFe6 octahedra, corners with four OFe5 square pyramids, corners with two equivalent OFe4 trigonal pyramids, and edges with five OFe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the eighth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 trigonal pyramids, edges with eight OFe6 octahedra, an edgeedge with one OFe5 square pyramid, and edges with three OFe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with four OFe6 octahedra, a cornercorner with one OFe5 square pyramid, corners with four OFe4 trigonal pyramids, edges with six OFe6 octahedra, and edges with two equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 17–19°. In the tenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with nine OFe6 octahedra, an edgeedge with one OFe5 square pyramid, and edges with two equivalent OFe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the eleventh O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with two equivalent OFe5 square pyramids, corners with two equivalent OFe4 trigonal pyramids, edges with eight OFe6 octahedra, an edgeedge with one OFe5 square pyramid, and edges with three OFe4 trigonal pyramids. The corner-sharing oc« less

Authors:

The Materials Project

Publication Date:

Mon Aug 03 00:00:00 EDT 2020

Other Number(s):

mp-863766

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Fe32O35; Fe-O

OSTI Identifier:

1309933

DOI:

https://doi.org/10.17188/1309933