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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Be8O11 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BeO2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be2O3 by Materials Project

Na2Be2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.52 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.50–1.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeO3 by Materials Project

NaBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Na–O bond lengths are 2.54 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Be atoms.

36 MATERIALS SCIENCE↗