Materials Data on CsNdS2 by Materials Project
CsNdS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.52 Å. Nd3+ is bonded to six equivalent S2- atoms to form edge-sharing NdS6 octahedra. All Nd–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCs3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1674616
- Report Number(s):
- mp-1095172
- Country of Publication:
- United States
- Language:
- English
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