Materials Data on K14ZnGe16 by Materials Project

Abstract

K14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.73 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.47–3.79 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.67 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The K–Zn bond length is 3.39 Å. There are a spread of K–Ge bond distances ranging from 3.36–3.84 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.36–3.99 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.85 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.63 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.42–3.78 Å. Zn is bonded in a 7-coordinate geometry to two equivalent K and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five K, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six K, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven K and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms.