Materials Data on C by Materials Project
C crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two C ribbons oriented in the (0, 0, 1) direction. there are twenty-one inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and two longer (1.45 Å) C–C bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.44 Å) C–C bond length. In the seventh C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There are a spread of C–C bond distances ranging from 1.52–1.60 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.40 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and two longer (1.44 Å) C–C bond length. In the tenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.43 Å. In the twelfth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.45 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.45 Å) C–C bond length. In the fifteenth C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. Both C–C bond lengths are 1.52 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.38 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) C–C bond length. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C 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:
- 1283796
- Report Number(s):
- mp-683919
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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