Materials Data on CuPNO5 by Materials Project
CuPNO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPNO5 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.91 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.78 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.
- 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:
- 1742556
- Report Number(s):
- mp-1201294
- Country of Publication:
- United States
- Language:
- English
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