Materials Data on KCu3P3(O4F3)2 by Materials Project
KCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are two shorter (2.73 Å) and two longer (3.08 Å) K–O bond lengths. There are four shorter (3.01 Å) and two longer (3.22 Å) K–F bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with three CuO4F2 octahedra, corners with four PO2F2 tetrahedra, and a faceface with one CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. There are one shorter (2.16 Å) and one longer (2.50 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra, corners with four equivalent PO3F tetrahedra, and faces with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.06 Å) and two longer (2.45 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.88 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.58 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with five CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one P5+ 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:
- 1721952
- Report Number(s):
- mp-1198047
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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