Materials Data on NaH8SeNO6 by Materials Project
NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ 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:
- 1286442
- Report Number(s):
- mp-707532
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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