Materials Data on NaCu2(SO5)2 by Materials Project
NaCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.51 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, two equivalent Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cu, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu 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:
- 1704599
- Report Number(s):
- mp-1103905
- Country of Publication:
- United States
- Language:
- English
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