DOI: 10.17188/1663870
title: Materials Data on Na16Zn11Sn16 by Materials Project

description: Na16Zn11Sn16 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to one Na, four Zn, and six Sn atoms. The Na–Na bond length is 3.72 Å. There are a spread of Na–Zn bond distances ranging from 3.23–3.38 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.46 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to two equivalent Na, two equivalent Zn, and five Sn atoms. Both Na–Na bond lengths are 3.75 Å. Both Na–Zn bond lengths are 3.39 Å. There are a spread of Na–Sn bond distances ranging from 3.25–3.56 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to three Zn and seven Sn atoms. There are two shorter (3.53 Å) and one longer (3.55 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.46–3.60 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one Na and six Sn atoms. The Na–Na bond length is 3.84 Å. There are a spread of Na–Sn bond distances ranging from 3.26–3.58 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to one Na, five Zn, and seven Sn atoms. The Na–Na bond length is 3.69 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.46 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.55 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to six Na, three Zn, and six Sn atoms. Both Na–Na bond lengths are 3.68 Å. There are two shorter (3.57 Å) and one longer (3.60 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.29–3.69 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to four Zn and five Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.38–3.45 Å. There are a spread of Na–Sn bond distances ranging from 3.35–3.48 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Zn, and eight Sn atoms. Both Na–Zn bond lengths are 3.52 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.59 Å. In the ninth Na site, Na is bonded in a 10-coordinate geometry to five Zn and five Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.10–3.30 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.57 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to one Na, five Zn, and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.26–3.31 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.40 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.97 Å. There are one shorter (2.81 Å) and two longer (2.82 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two equivalent Zn, and four Sn atoms. Both Zn–Zn bond lengths are 2.73 Å. There are a spread of Zn–Sn bond distances ranging from 2.78–3.07 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two equivalent Zn, and four Sn atoms. Both Zn–Zn bond lengths are 2.88 Å. There are a spread of Zn–Sn bond distances ranging from 2.77–2.91 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Na, two equivalent Zn, and four Sn atoms. Both Zn–Zn bond lengths are 2.82 Å. There are a spread of Zn–Sn bond distances ranging from 2.77–2.84 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. The Zn–Zn bond length is 2.63 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.92 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.86–2.94 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.71 Å. There are a spread of Zn–Sn bond distances ranging from 2.85–3.04 Å. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Na, one Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–3.16 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to seven Na, one Zn, and two Sn atoms. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 3.11 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Na and four Sn atoms. There are one shorter (2.89 Å) and one longer (3.04 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded to eight Na, two Zn, and two Sn atoms to form a mixture of distorted face and edge-sharing SnNa8Zn2Sn2 cuboctahedra. There are one shorter (3.07 Å) and one longer (3.13 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to eight Na and four Sn atoms to form SnNa8Sn4 cuboctahedra that share an edgeedge with one SnNa8Sn4 cuboctahedra and faces with two equivalent SnNa8Zn2Sn2 cuboctahedra. Both Sn–Sn bond lengths are 2.99 Å. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are one shorter (2.94 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a distorted q6 geometry to five Na and six Zn atoms. In the ninth Sn site, Sn is bonded in a 11-coordinate geometry to five Na, four Zn, and two equivalent Sn atoms. In the tenth Sn site, Sn is bonded in a distorted q6 geometry to five Na and six Zn atoms.