Materials Data on K4Hf3Te17 by Materials Project

Abstract

K4Hf3Te17 is Magnesium tetraboride-derived structured and 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 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.15 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 3.58–4.30 Å. In the third 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 3.59–4.25 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 3.59–4.19 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.93–3.04 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.94–3.02 Å. In the third Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Te+0.94- atoms. There are a spread of Hf–Te bond distances ranging from 2.98–3.10 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 two equivalent K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.94 Å. In the second Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to two K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.95 Å) and one longer (3.10 Å) Te–Te bond lengths. In the third Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to one K1+, two Hf4+, and two Te+0.94- atoms. There are one shorter (2.91 Å) and one longer (3.06 Å) Te–Te bond lengths. In the fourth Te+0.94- site, Te+0.94- is bonded in a 4-coordinate geometry to one K1+, two Hf4+, and one Te+0.94- atom. The Te–Te bond length is 2.82 Å. In the fifth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and three Te+0.94- atoms. There are one shorter (3.12 Å) and one longer (3.21 Å) Te–Te bond lengths. In the sixth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.03 Å. In the seventh Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, one Hf4+, and two Te+0.94- atoms. There are one shorter (2.87 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 two K1+ and three Te+0.94- atoms. In the ninth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 3.01 Å. In the tenth Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to three K1+, one Hf4+, and one Te+0.94- atom. In the eleventh Te+0.94- site, Te+0.94- is bonded in a 1-coordinate geometry to two K1+ and one Hf4+ atom. In the twelfth Te+0.94- site, Te+0.94- is bonded in a 2-coordinate geometry to one K1+ and two Hf4+ atoms. In the thirteenth Te+0.94- site, Te+0.94- is bonded in a 6-coordinate geometry to two equivalent K1+, two Hf4+, and two Te+0.94- atoms. In the fourteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to three K1+, one Hf4+, and two Te+0.94- atoms. The Te–Te bond length is 2.89 Å. In the fifteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the sixteenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom. In the seventeenth Te+0.94- site, Te+0.94- is bonded in a 3-coordinate geometry to two K1+, two Hf4+, and one Te+0.94- atom.