Materials Data on Sr13Hg58 by Materials Project
Sr13Hg58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.41–3.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to fifteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.44–4.00 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to thirteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.53–3.75 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.50–3.78 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.17 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.94–3.30 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.13 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. There are four shorter (3.15 Å) and two longer (3.18 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 10-coordinate geometry to four Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.85–3.26 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.05 Å. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sr and four Hg atoms. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three Sr and four Hg atoms. The Hg–Hg bond length is 3.06 Å. In the tenth Hg site, Hg is bonded in a 11-coordinate geometry to five Sr and six equivalent Hg atoms. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Hg atoms. In the twelfth Hg site, Hg is bonded to three equivalent Sr and nine Hg atoms to form face-sharing HgSr3Hg9 cuboctahedra.
- 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:
- 1745223
- Report Number(s):
- mp-1199288
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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