Materials Data on K5Tl3O by Materials Project
K5Tl3O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the second K site, K is bonded in a single-bond geometry to two Tl and one O atom. Both K–Tl bond lengths are 3.62 Å. The K–O bond length is 2.54 Å. In the third K site, K is bonded in a water-like geometry to two Tl and two equivalent O atoms. Both K–Tl bond lengths are 4.03 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the fifth K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the sixth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.87 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. In the seventh K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the eighth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.88 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.19 Å. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.11 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. In the fourth Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form edge-sharing OK6 octahedra. In the second O site, O is bonded in an octahedral geometry to six K atoms.