Materials Data on NaBiAsCO7 by Materials Project

Abstract

NaCBiAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.44 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Bi5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Bi5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Bi5+, and one As5+ atom.