DOI: 10.17188/1666534
title: Materials Data on Zr(TlSe)4 by Materials Project

description: Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.07–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.