Materials Data on Ca4Hg9 by Materials Project
Ca4Hg9 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to eleven Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.14–3.58 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.22–3.50 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Ca atoms. In the second Hg site, Hg is bonded in a 7-coordinate geometry to six Ca and one Hg atom. The Hg–Hg bond length is 3.08 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Ca and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four equivalent Ca and four Hg atoms. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca 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:
- 1188968
- Report Number(s):
- mp-12541
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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