Materials Data on CaFeClO2 by Materials Project
CaFeO2Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three O2- and one Cl1- atom to form distorted CaClO3 tetrahedra that share corners with two equivalent CaClO3 tetrahedra and corners with four equivalent FeO4 tetrahedra. There are two shorter (2.19 Å) and one longer (2.23 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three Cl1- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.78–2.92 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- and two equivalent Cl1- atoms. There is one shorter (1.77 Å) and one longer (1.85 Å) Fe–O bond length. There are one shorter (2.43 Å) and one longer (2.52 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent CaClO3 tetrahedra. There is two shorter (1.91 Å) and two longer (1.96 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ca2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1277710
- Report Number(s):
- mp-611630
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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