DOE OSTI2020
K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.