DOI: 10.17188/1704501
title: Materials Data on K4Zr3Te17 by Materials Project

description: K4Zr3Te17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.56–4.20 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.25 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.61–4.10 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.58–4.16 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of Zr–Te bond distances ranging from 2.99–3.11 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.06 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.05 Å. There are seventeen inequivalent Te+0.94- sites. In the first Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to one K1+, two Zr4+, and two Te+0.94- atoms. There are one shorter (2.90 Å) and one longer (3.07 Å) Te–Te bond lengths. In the second Te+0.94- site, Te+0.94- is bonded in a 6-coordinate geometry to three K1+, one Zr4+, and two Te+0.94- atoms. The Te–Te bond length is 3.04 Å. In the third Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Zr4+, and three Te+0.94- atoms. There are a spread of Te–Te bond distances ranging from 2.94–3.24 Å. In the fourth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Zr4+, and two Te+0.94- atoms. The Te–Te bond length is 2.88 Å. In the fifth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Zr4+, and one Te+0.94- atom. In the sixth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Zr4+, and one Te+0.94- atom. In the seventh Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, one Zr4+, and two Te+0.94- atoms. There are one shorter (2.88 Å) and one longer (3.22 Å) Te–Te bond lengths. In the eighth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to one K1+ and two Zr4+ atoms. In the ninth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Zr4+, and one Te+0.94- atom. In the tenth Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to one K1+, two Zr4+, and one Te+0.94- atom. The Te–Te bond length is 2.81 Å. In the eleventh Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two equivalent K1+, two Zr4+, and one Te+0.94- atom. In the twelfth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the thirteenth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Zr4+, and two Te+0.94- atoms. There are one shorter (3.00 Å) and one longer (3.12 Å) Te–Te bond lengths. In the fourteenth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two equivalent K1+, two Zr4+, and two Te+0.94- atoms. In the fifteenth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Zr4+, and one Te+0.94- atom. The Te–Te bond length is 2.93 Å. In the sixteenth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to two K1+ and three Te+0.94- atoms. In the seventeenth Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two K1+, two Zr4+, and two Te+0.94- atoms.