Materials Data on Na3BiAsCO7 by Materials Project

Abstract

Na3CBiAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with six equivalent NaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent AsO4 tetrahedra, edges with three equivalent NaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one AsO4 tetrahedra, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.01 Å. As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four equivalent NaO7 pentagonal bipyramids, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.78–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one C3+ atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent ONa4C trigonal bipyramids and an edgeedge with one ONa2BiAs tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one C3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one C3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Bi3+, and one As5+ atom to form distorted edge-sharing ONa2BiAs tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, two equivalent Bi3+, and one As5+ atom.