Materials Data on Ca3SnH2 by Materials Project
Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.
- 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:
- 1316584
- Report Number(s):
- mp-984605
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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