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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K5TlO4 by Materials Project

K5TlO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.88 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent KO4 tetrahedra, corners with two equivalent TlO4 tetrahedra, and an edgeedge with one TlO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fourth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.08 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with two equivalent KO4 tetrahedra and an edgeedge with one KO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–71°. In the second O2- site, O2- is bonded to five K1+ and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OK5Tl octahedra. The corner-sharing octahedra tilt angles range from 53–72°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlO by Materials Project

KTlO is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two KTlO sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) K–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Tl–O bond lengths. O2- is bonded to three equivalent K1+ and three equivalent Tl1+ atoms to form edge-sharing OK3Tl3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlO2 by Materials Project

KTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All K–O bond lengths are 2.76 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–O bond lengths are 2.36 Å. O2- is bonded to three equivalent K1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OK3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl3O6 by Materials Project

KTl2O4TlO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two thallium molecules; four water molecules; and one KTl2O4 sheet oriented in the (0, 0, 1) direction. In the KTl2O4 sheet, K is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All K–O bond lengths are 2.67 Å. Tl is bonded in a linear geometry to two equivalent O atoms. Both Tl–O bond lengths are 1.92 Å. O is bonded in a linear geometry to one K and one Tl atom.

36 MATERIALS SCIENCE↗