Materials Data on Ca11Sn3C8 by Materials Project
Ca11C8(Sn)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve 7440-31-5 molecules and one Ca11C8 framework. In the Ca11C8 framework, there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two C4- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ca–C bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ca–C bond distances ranging from 2.47–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a bent 150 degrees geometry to two C4- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ca–C bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.60–2.94 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are two shorter (2.55 Å) and one longer (2.91 Å) Ca–C bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.48–2.72 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Ca–C bond distances ranging from 2.47–2.86 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Ca–C bond distances ranging from 2.44–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.45–2.74 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five C4- atoms. There are a spread of Ca–C bond distances ranging from 2.48–2.94 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.60–2.88 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted rectangular see-saw-like geometry to five Ca2+ and one C4- atom. The C–C bond length is 1.32 Å. In the second C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom. The C–C bond length is 1.33 Å. In the third C4- site, C4- is bonded to three Ca2+ and two C4- atoms to form corner-sharing CCa3C2 trigonal bipyramids. The C–C bond length is 1.33 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom. In the fifth C4- site, C4- is bonded to three Ca2+ and two C4- atoms to form corner-sharing CCa3C2 trigonal bipyramids. The C–C bond length is 1.33 Å. In the sixth C4- site, C4- is bonded in a 5-coordinate geometry to five Ca2+ and one C4- atom. The C–C bond length is 1.27 Å. In the seventh C4- site, C4- is bonded in a 5-coordinate geometry to four Ca2+ and one C4- atom. In the eighth C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom.
- 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:
- 1750856
- Report Number(s):
- mp-1198370
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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