Materials Data on NaLiP2(H4O5)2 by Materials Project
Na2Li3P6(HO2)12Na(H2O)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of six sodium;hexahydrate molecules and one Na2Li3P6(HO2)12 framework. In the Na2Li3P6(HO2)12 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are three shorter (2.42 Å) and three longer (2.52 Å) Na–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There is two shorter (1.96 Å) and two longer (1.99 Å) Li–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, and two H1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1287604
- Report Number(s):
- mp-723426
- Country of Publication:
- United States
- Language:
- English
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