Materials Data on K2CeAg3Te4 by Materials Project
K2CeAg3Te4 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 in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.93 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 pentagonal pyramids that share corners with six equivalent CeTe6 octahedra, corners with six AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with six AgTe4 tetrahedra, and faces with two equivalent KTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of K–Te bond distances ranging from 3.55–3.61 Å. Ce3+ is bonded to six Te2- atoms to form CeTe6 octahedra that share corners with six equivalent KTe6 pentagonal pyramids, corners with three AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with two equivalent KTe6 pentagonal pyramids, and edges with six AgTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.20–3.31 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with two equivalent KTe6 pentagonal pyramids, corners with nine AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with three equivalent KTe6 pentagonal pyramids, and edges with three AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ag–Te bond distances ranging from 2.80–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with six AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with two equivalent KTe6 pentagonal pyramids, and edges with two equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ag–Te bond distances ranging from 2.82–3.19 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with four equivalent KTe6 pentagonal pyramids, corners with seven AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, an edgeedge with one KTe6 pentagonal pyramid, and edges with three AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ag–Te bond distances ranging from 2.84–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ce3+, and two Ag1+ atoms. In the second Te2- site, Te2- is bonded to four K1+, two equivalent Ce3+, and one Ag1+ atom to form distorted face-sharing TeK4Ce2Ag pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Ce3+, and three Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent K1+, one Ce3+, and six Ag1+ 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:
- 1283482
- Report Number(s):
- mp-680045
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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