Materials Data on ZnCoF5 by Materials Project
CoZnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four ZnF7 pentagonal bipyramids, and edges with two ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Co–F bond distances ranging from 1.85–2.04 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–36°. There are a spread of Zn–F bond distances ranging from 2.01–2.52 Å. In the second Zn2+ site, Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four CoF6 octahedra, edges with two CoF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–36°. There are a spread of Zn–F bond distances ranging from 2.02–2.59 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Co3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two Zn2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ 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:
- 1319107
- Report Number(s):
- mvc-14327
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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