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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Ca4Si4O13 by Materials Project

Li2Ca4Si4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 78–86°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. There are four inequivalent Ca2+ sites. In the first 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 2.33–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four CaO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with six SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four CaO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.28–2.43 Å. 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 five CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is one shorter (1.65 Å) and three longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–59°. 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 corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with three equivalent OLiCa2Si tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ca2Si5O13 by Materials Project

Li2Ca2Si5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.55 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 six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.71 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 2.31–2.47 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.66 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 and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth 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 52–64°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–73°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with three equivalent OLiCa2Si trigonal pyramids and an edgeedge with one OCa3Si tetrahedra. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CaSiO4 by Materials Project

Li2CaSiO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent LiO4 trigonal pyramids. All Li–O bond lengths are 1.98 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.76 Å) Ca–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent LiO4 trigonal pyramids. All Si–O bond lengths are 1.66 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ca2Si2O7 by Materials Project

Li2Ca2Si2O7 is Hausmannite-derived structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. There are two inequivalent Ca2+ sites. In the first 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 2.38–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗