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DOE OSTI2020

Materials Data on Na(SiO4)2 by Materials Project

Na(SiO4)2 crystallizes in the orthorhombic Pbcn 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 2.46–2.78 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a linear 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 bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na(SiO4)2 by Materials Project

NaBa3(SiO4)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Na–O bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.95 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.16 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–23°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Ba atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Na, four Ba, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, four Ba, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti(SiO4)2 by Materials Project

Na2Ti(SiO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the third Na site, Na is bonded to four equivalent O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. There are two shorter (2.22 Å) and two longer (2.35 Å) Na–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two equivalent Ti, and one Si atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BeAl(SiO4)2 by Materials Project

Na3BeAl(SiO4)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two 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 2.32–2.52 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 2.32–2.68 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaLi6(SiO4)2 by Materials Project

RbNaLi6(SiO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.11 Å. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 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 LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn3(SiO4)2 by Materials Project

Na2Zn3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four ZnO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.44 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 2.35–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 89°. There are a spread of Na–O bond distances ranging from 2.20–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with three ZnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.54 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 2.35–2.43 Å. There are nine inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with two ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Zn–O bond distances ranging from 1.95–2.08 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with four ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, corners with three ZnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO4 tetrahedra, and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, and corners with seven ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO4 tetrahedra, and corners with five ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Zn2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Li2Al(SiO4)2 by Materials Project

Na3Li2Al(SiO4)2 crystallizes in the orthorhombic Cmce 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 2.27–2.70 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 2.39–2.92 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 2.23–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. 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 AlO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, two equivalent Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Li1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TiMn(SiO3)6 by Materials Project

Na6TiMn(SiO3)6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.23–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra and edges with six equivalent NaO8 hexagonal bipyramids. There is three shorter (1.91 Å) and three longer (2.07 Å) Ti–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.51 Å) Mn–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ti4+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(SiO3)6 by Materials Project

Na5(SiO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the third Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–3.07 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 SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. 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 a cornercorner with one NaO8 hexagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Na and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to three Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2(SiO4)3 by Materials Project

Na4Zr2Si3O12 crystallizes in the trigonal R-3c 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 equivalent O2- atoms. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.57 Å) and two longer (2.67 Å) Na–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. All Si–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing ONa3ZrSi trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl3Tl2(SiO4)3 by Materials Project

NaTl2Al3(SiO4)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–2.71 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.62–3.20 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.51 Å) and two longer (2.77 Å) Tl–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 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 AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2(SiO4)3 by Materials Project

Na4Zr2Si3O12 crystallizes in the trigonal R3c 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 2.55–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.52 Å) Na–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.17 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the second O2- site, O2- is bonded to three Na1+, one Zr4+, and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing ONa3ZrSi trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Y2(SiO4)6 by Materials Project

Na5Y2(Si3O11)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one Na5Y2(Si3O11)2 framework. In the Na5Y2(Si3O11)2 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.75 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.34 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 YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–42°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Y, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Y, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Y, 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 to two Na, one Y, and one Si atom to form distorted corner-sharing ONa2YSi tetrahedra. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Y, and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHo9(Si3O13)2 by Materials Project

NaHo9(SiO4)6O2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. There are five inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.82 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.69 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.76 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.78 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.39 Å) Ho–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ho3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ho3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3Al4(SiO4)4 by Materials Project

KNa3Al4Si4O16 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.01–3.07 Å. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.90 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.76 Å) Al–O bond length. 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 AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCr(SiO3)2 by Materials Project

NaCrSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.89 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cr3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl(SiO3)2 by Materials Project

NaAlSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSc(SiO3)2 by Materials Project

NaScSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗