Materials Data on Ca3SiBr2 by Materials Project
Ca3SiBr2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4- and five equivalent Br1- atoms to form distorted CaSiBr5 pentagonal pyramids that share a cornercorner with one CaSi4Br2 octahedra, corners with five equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. The Ca–Si bond length is 2.76 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Ca–Br bond lengths. Si4- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six Ca2+ 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:
- 1204315
- Report Number(s):
- mp-29881
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca3SiBr2 by Materials Project
Materials Data on Ca3SiBr2 by Materials Project