Materials Data on Ca8Fe5(WO8)3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1745641· OSTI ID:1745641

Ca8Fe5(WO8)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are four inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Fe+2.80+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one W6+, and one Fe+2.80+ atom. In the sixth O2- site, O2- is bonded to two Ca2+, one W6+, and one Fe+2.80+ atom to form distorted corner-sharing OCa2FeW tetrahedra. In the seventh O2- site, O2- is bonded to two Ca2+ and two Fe+2.80+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+, one W6+, and one Fe+2.80+ atom to form distorted corner-sharing OCa2FeW tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Fe+2.80+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe+2.80+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1745641
• Report Number(s): mp-1227452
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Fe-O-W
Ca8Fe5(WO8)3
crystal structure