Materials Data on NaCaAsO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689369· OSTI ID:1689369

CaNaAsO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Ca2+, and one As5+ 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: 1689369
• Report Number(s): mp-1193109
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ca-Na-O
NaCaAsO4
crystal structure