Materials Data on K2Cd3Te4 by Materials Project
K2Cd3Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with twelve CdTe4 tetrahedra, edges with six KTe6 octahedra, and edges with three CdTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.67–3.80 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with ten CdTe4 tetrahedra, edges with six KTe6 octahedra, and edges with four CdTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.56–3.80 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with eight KTe6 octahedra, corners with four CdTe4 tetrahedra, edges with two KTe6 octahedra, and edges with two CdTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–97°. There are a spread of Cd–Te bond distances ranging from 2.83–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with six KTe6 octahedra, corners with four equivalent CdTe4 tetrahedra, edges with three KTe6 octahedra, and edges with two equivalent CdTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–95°. There are a spread of Cd–Te bond distances ranging from 2.83–2.97 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three K1+ and three Cd2+ atoms. In the third Te2- site, Te2- is bonded to three K1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing TeK3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
- 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:
- 1193155
- Report Number(s):
- mp-18531
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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