Materials Data on As2PHO6 by Materials Project
As2PHO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2PHO6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.83–2.57 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.81–2.54 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two As3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one As3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.
- 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:
- 1286352
- Report Number(s):
- mp-707231
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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