Materials Data on NaCu5Se2Cl3O8 by Materials Project
NaCu5Se2O8Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.72–3.25 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. The Cu–Cl bond length is 2.61 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Cu–O bond length. There are one shorter (2.21 Å) and one longer (2.85 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.92 Å) and one longer (1.97 Å) Cu–O bond length. The Cu–Cl bond length is 2.36 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. The Cu–Cl bond length is 2.88 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with three equivalent OCu4 tetrahedra and an edgeedge with one ClNa2Cu3 square pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded to four Cu2+ atoms to form OCu4 tetrahedra that share corners with three equivalent OCu4 tetrahedra and an edgeedge with one ClNa2Cu3 square pyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Na1+ and three Cu2+ atoms to form distorted ClNa2Cu3 square pyramids that share corners with two equivalent ClNa2Cu3 square pyramids and edges with two OCu4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Na1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Cu2+ 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:
- 1693175
- Report Number(s):
- mp-1196410
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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