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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCa2Si3HO9 by Materials Project

NaCa2Si3O8(OH) is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.32–3.09 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- 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 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 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 four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. 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 four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. 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 corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaSiHO4 by Materials Project

NaCaHSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.92 Å. Ca2+ is bonded to six O2- 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 2.33–2.47 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ca2+, and one Si4+ atom to form distorted corner-sharing ONaCa2Si tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaSi10(H3O10)2 by Materials Project

Na2CaSi10(H3O10)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four H+0.67+ and four O2- atoms. All Na–H bond lengths are 2.05 Å. There are two shorter (2.51 Å) and two longer (2.74 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H+0.67+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. Both Ca–H bond lengths are 2.11 Å. There are two shorter (2.61 Å) and four longer (2.91 Å) Ca–O bond lengths. There are three inequivalent Si+3.20+ sites. In the first Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Ca2+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the third H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Si+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si+3.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms.

36 MATERIALS SCIENCE↗