Abstract
The new compound K2CuSbS3 has been synthesized by the reaction of K2S, Cu, Sb, and S at 823 K. The compound crystallizes in the Na2CuSbS3 structure type with four formula units in space group P21/c of the monoclinic system in a cell at 153 K of a=6.2712 (6) Å, b=17.947 (2) Å, c=7.4901 (8) Å, β=120.573 (1)°, and V=725.81 (12) Å3. The structure contains two-dimensional ∞2[CuSbS3] layers separated by K atoms. Each ∞2[CuSbS3] layer is built from CuS3 and SbS3 units. Each Cu atom is pyramidally coordinated to three S atoms with the Cu atom about 0.4 Å above the plane of the S atoms. Each Sb atom is similarly coordinated to three S atoms but is about 1.1 Å above its S3 plane. First-principles calculations indicate an indirect band gap of 1.9 eV. These calculations also indicate that there is a bonding interaction between the Cu and Sb atoms. An optical absorption measurement performed with light perpendicular to the (0 1 0) crystal face of a red block-shaped crystal of K2CuSbS3 indicates an experimental indirect band gap of 2.2 eV.
Original language | English (US) |
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Pages (from-to) | 3169-3175 |
Number of pages | 7 |
Journal | Journal of Solid State Chemistry |
Volume | 178 |
Issue number | 10 |
DOIs | |
State | Published - Oct 2005 |
Funding
This research was supported in part by National Science Foundation Grant DMR00-96676. Use was made of the Central Facilities supported by the MRSEC program of the National Science Foundation (DMR00-76097) at the Materials Research Center of Northwestern University.
Keywords
- Band gap
- Crystal structure
- Dipotassium copper antimony trisulfide
- Electronic structure
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry