Materials Data on KMnF3 by Materials Project
KMnF3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.14 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.15 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two Mn2+ 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:
- 1280438
- Report Number(s):
- mp-644332
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on KMnF3 by Materials Project
Materials Data on KMnF3 by Materials Project