Materials Data on Li2Ga3Te6(HO2)12 by Materials Project
Li2Ga3Te6(HO2)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the second Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the third Ga+2.67+ site, Ga+2.67+ is bonded in an octahedral geometry to six O2- atoms. All Ga–O bond lengths are 1.99 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent Te+4.33+ sites. In the first Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.