Materials Data on Ca36Sn23 by Materials Project
Ca36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.30–3.72 Å. In the second Ca site, Ca is bonded to four Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. There are two shorter (3.25 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.22–3.53 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.55 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.13–3.45 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.33–3.54 Å. In the seventh Ca site, Ca is bonded to four Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Ca–Sn bond lengths. In the eighth Ca site, Ca is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.06 Å) and two longer (3.33 Å) Ca–Sn bond lengths. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.06 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and two Sn atoms. The Sn–Sn bond length is 3.06 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.12 Å.
- 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:
- 1274687
- Report Number(s):
- mp-568774
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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