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DOE OSTI2020

Materials Data on Na2CaSiO4 by Materials Project

Na2CaSiO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to six equivalent O2- atoms. There are three shorter (2.39 Å) and three longer (2.89 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.31 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two equivalent Ca2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca3Si3O10 by Materials Project

Na2Ca3Si3O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–77°. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with three equivalent NaO5 square pyramids, corners with five SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 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 equivalent CaO6 octahedra, corners with six equivalent NaO5 square pyramids, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.62 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 four CaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ca2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing ONa2CaSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca3(Si3O8)2 by Materials Project

Na2Ca3Si6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.29–2.98 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 2.32–2.84 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO5 square pyramid, corners with six SiO4 tetrahedra, and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO5 square pyramid, corners with six SiO4 tetrahedra, and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two CaO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one CaO5 square pyramid. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 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 CaO6 octahedra, a cornercorner with one CaO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, corners with two equivalent CaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one CaO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, 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 one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaSiO4 by Materials Project

NaCaSiO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O sites. In the first O site, O is bonded to one Na, two equivalent Ca, and one Si atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca2(SiO3)3 by Materials Project

Na2Ca2Si3O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first 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 2.41–2.88 Å. In the second 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 2.38–2.94 Å. In the third 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 2.44–2.82 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 2.28–2.80 Å. In the fifth 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 2.32–2.81 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with two equivalent NaO7 pentagonal bipyramids, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with six SiO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.35 Å) and two longer (2.38 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.83 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.52 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. There are nine 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 CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one CaO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ca2+, and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, one Ca2+, and two equivalent Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first 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 2.30–2.75 Å. In the second 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 2.26–2.68 Å. In the third 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 2.43–2.92 Å. In the fourth 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 2.52–2.89 Å. In the fifth 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 2.52–3.02 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six 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 CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2(SiO3)3 by Materials Project

NaCa2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 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 2.35–2.61 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 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 four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. 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 four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Ca, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca2(SiO3)3 by Materials Project

Na2Ca2Si3O9 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.90 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one CaO6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.29 Å) and three longer (2.35 Å) Ca–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 CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ca2+, and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaSiO4 by Materials Project

NaCaSiO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.34 Å) and two longer (2.48 Å) Na–O bond lengths. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.40 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom.

36 MATERIALS SCIENCE↗