Materials Data on Hg7(PO5)2 by Materials Project
Hg7(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Hg+1.43+ atoms to form a mixture of distorted edge and corner-sharing OHg4 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:
- 1204389
- Report Number(s):
- mp-29958
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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