Materials Data on K2MgCl4 by Materials Project
K2MgCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.55 Å. Mg2+ is bonded to six Cl1- atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.51 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Cl1- site, Cl1- is bonded to five equivalent K1+ and one Mg2+ atom to form distorted ClK5Mg octahedra that share corners with seventeen ClK4Mg2 octahedra, edges with eight equivalent ClK5Mg octahedra, and faces with four equivalent ClK4Mg2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
- 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:
- 1201411
- Report Number(s):
- mp-27207
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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