Materials Data on Cs4Zr3Te16 by Materials Project
Cs4Zr3Te16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.97–4.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Cs1+ and nine Te+0.88- atoms. The Cs–Cs bond length is 4.27 Å. There are a spread of Cs–Te bond distances ranging from 3.76–4.49 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Cs1+ and eight Te+0.88- atoms. There are a spread of Cs–Te bond distances ranging from 3.96–4.25 Å. There are three inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.93–3.15 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.95–3.05 Å. In the third Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.91–3.15 Å. There are sixteen inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Te–Te bond lengths. In the second Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Cs1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.80 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to one Cs1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+3.33+ atoms. In the sixth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Cs1+, one Zr+3.33+, and one Te+0.88- atom. In the seventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr+3.33+ atom. In the ninth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+ and two Zr+3.33+ atoms. In the tenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the eleventh Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the twelfth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.98 Å. In the thirteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.81 Å. In the fourteenth Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, two Zr+3.33+, and one Te+0.88- atom. In the fifteenth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two Cs1+, two Zr+3.33+, and two Te+0.88- atoms. In the sixteenth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Cs1+, one Zr+3.33+, and one Te+0.88- atom.