Materials Data on KCrP2S7 by Materials Project
KCrP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.42–3.67 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.44 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, 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:
- 1286634
- Report Number(s):
- mp-7147
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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