Materials Data on Na2HgP6(NO9)2 by Materials Project
Na2Hg(PO3)6N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one Na2Hg(PO3)6 framework. In the Na2Hg(PO3)6 framework, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one HgO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.52 Å. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.27–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HgO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Hg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Hg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom.
- 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:
- 1673051
- Report Number(s):
- mp-1221547
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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