Materials Data on NaZnAs(H2O3)2 by Materials Project
NaZnAs(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are two shorter (2.23 Å) and two longer (2.28 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ 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:
- 1655393
- Report Number(s):
- mp-1193488
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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