Materials Data on Ca3Fe2(SbO6)2 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319341· OSTI ID:1319341

Ca3Fe2(SbO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of edge and corner-sharing OCa2FeSb tetrahedra. In the third O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Sb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one Sb atom. In the fifth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eighth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the ninth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Sb atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Ca, one Fe, and one Sb atom to form a mixture of distorted edge and corner-sharing OCa2FeSb trigonal pyramids.

• 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: 1319341
• Report Number(s): mvc-14981
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Fe-O-Sb
Ca3Fe2(SbO6)2
crystal structure