Materials Data on Na6Be8O11 by Materials Project

Abstract

Na6Be8O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.49 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.99 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.53–1.56 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.68 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.73 Å. In the fourth Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Be2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Be2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Be2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Na1+ and two Be2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and three Be2+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two Be2+ atoms to form distorted edge-sharing ONa4Be2 octahedra.