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DOE OSTI2020

Materials Data on Na2BeSiO4 by Materials Project

Na2BeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.35–2.70 Å. In the second 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 2.33–2.69 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.69 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be2(SiO3)3 by Materials Project

Na2Be2(SiO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.84 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Be4Si4O17 by Materials Project

Na10Be4Si4O17 crystallizes in the cubic P-43m 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 three shorter (2.30 Å) and three longer (2.64 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.60 Å. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.69 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be(SiO3)2 by Materials Project

Na2BeSi2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent BeO4 tetrahedra, corners with six SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the third 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 2.29–2.70 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be(SiO3)2 by Materials Project

Na2BeSi2O6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.60 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Na1+, one Be2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BeSiO4 by Materials Project

Na2BeSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.31–2.52 Å. In the second 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 2.30–3.02 Å. In the third 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 2.27–2.80 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.99 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.79 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.81 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three 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 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BeSiO4 by Materials Project

Na2BeSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four 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 2.41–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.93 Å. In the third 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 2.28–2.55 Å. In the fourth 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 2.28–2.48 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.66 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

NaBeSi3O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There is two shorter (1.59 Å) and two longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be3Si3O8 by Materials Project

Na2Be3Si3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Be and two O atoms. The Na–Be bond length is 3.09 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to one Be and three O atoms. The Na–Be bond length is 2.83 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are three inequivalent Be sites. In the first Be site, Be is bonded in an L-shaped geometry to two equivalent Be and two O atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Be–Be bond lengths. Both Be–O bond lengths are 1.65 Å. In the second Be site, Be is bonded in a 5-coordinate geometry to two Na and three Be atoms. The Be–Be bond length is 1.91 Å. In the third Be site, Be is bonded to four O atoms to form distorted BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.74 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Be and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Be, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Be, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Be, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

NaBeSi3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBeSi3O8 by Materials Project

(Na2Be2Si6O15)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Na2Be2Si6O15 framework. In the Na2Be2Si6O15 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.56 Å) Na–O bond lengths. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. Be is bonded in a trigonal planar geometry to three O atoms. There are a spread of Be–O bond distances ranging from 1.52–1.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a trigonal planar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.56–1.60 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si site, Si is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Si–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Be atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Be, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗