Materials Data on Ca3SiBr2 by Materials Project
Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with nine CaSi3Br3 octahedra, edges with three equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are three shorter (3.11 Å) and three longer (3.13 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.31 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with three equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and edges with three equivalent CaBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.25 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with three equivalent BrCa6 octahedra, corners with three equivalent BrCa6 pentagonal pyramids, edges with three equivalent BrCa6 octahedra, edges with six equivalent SiCa6 octahedra, and edges with three equivalent BrCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 octahedra, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second Br1- site, Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 octahedra, and a faceface with one BrCa6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°.
- 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:
- 1275566
- Report Number(s):
- mp-570182
- 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