Materials Data on Na4Ca(PO3)6 by Materials Project
Na4Ca(PO3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.69 Å. In the second Na1+ site, 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 CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.41 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 CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ 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:
- 1266480
- Report Number(s):
- mp-542280
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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