Materials Data on Ca3Fe2(ReO6)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318641· OSTI ID:1318641

Ca3Fe2(ReO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.33–2.72 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 2.35–2.61 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 2.35–2.70 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Re–O bond distances ranging from 1.87–2.00 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ 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: 1318641
• Report Number(s): mvc-12765
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Fe-O-Re
Ca3Fe2(ReO6)2
crystal structure