Materials Data on Na2Ca(AsO3)4 by Materials Project
Na2Ca(AsO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent AsO4 tetrahedra. There are four shorter (2.32 Å) and two longer (2.65 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.49 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–72°. There is two shorter (1.67 Å) and two longer (1.81 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one As5+ 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:
- 1271530
- Report Number(s):
- mp-560545
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaCaAsO4 by Materials Project
Materials Data on Na3Al2(AsO4)3 by Materials Project