Materials Data on LiScH2Se2O7 by Materials Project

LiScH2Se2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.17 Å. There are four 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 1.00 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.72 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.