Materials Data on La5CoRe3O16 by Materials Project
La5Re3CoO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.94–2.09 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Re–O bond distances ranging from 1.91–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are four shorter (2.11 Å) and two longer (2.15 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Co2+ atom to form distorted corner-sharing OLa2CoRe tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Co2+ atom.
- 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:
- 1288137
- Report Number(s):
- mp-743924
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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