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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Sn(H5O4)2 by Materials Project

Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Li2Sn(H5O4)2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn(H5O4)2 by Materials Project

Li2Sn(H5O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn4+, and two H1+ atoms.

36 MATERIALS SCIENCE↗