Materials Data on Na2Cu(PO3)4 by Materials Project
Na2Cu(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent NaO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two PO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent 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:
- 1269724
- Report Number(s):
- mp-557171
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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