Materials Data on Na2BeO2 by Materials Project

Abstract

Na2BeO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.74 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.36 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 1.53–1.59 Å. In the second 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 1.53–1.59 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms.