DOE OSTI2020
KNd3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.95 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.44 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.22–3.33 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.30 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Nd3+, and two equivalent Te+1.25- atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 2.91–3.41 Å. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms.