Materials Data on Na7Sn12 by Materials Project

Abstract

Na7Sn12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.74 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.79 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.24–3.66 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.22–3.58 Å. In the fifth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.58 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.20–3.61 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.69 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.67 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.74 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.30–3.75 Å. In the eleventh Na site, Na is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.36–3.77 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.21–3.64 Å. In the thirteenth Na site, Na is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.23–3.74 Å. In the fourteenth Na site, Na is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.04–3.29 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Na and two Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.88–2.93 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.92 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.92–3.03 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the eighth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the ninth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Sn–Sn bond lengths. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sn–Sn bond lengths. In the eleventh Sn site, Sn is bonded in a 1-coordinate geometry to three Na and four Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the twelfth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 2-coordinate geometry to four Na and four Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the fourteenth Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the fifteenth Sn site, Sn is bonded in a 2-coordinate geometry to five Na and three Sn atoms. There are one shorter (2.98 Å) and one longer (3.23 Å) Sn–Sn bond lengths. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.91–2.96 Å. In the seventeenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the eighteenth Sn site, Sn is bonded in a 6-coordinate geometry to two Na and four Sn atoms. In the nineteenth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the twentieth Sn site, Sn is bonded in a 1-coordinate geometry to four Na and four Sn atoms. The Sn–Sn bond length is 3.03 Å. In the twenty-first Sn site, Sn is bonded in a 10-coordinate geometry to seven Na and three Sn atoms. In the twenty-second Sn site, Sn is bonded in a 9-coordinate geometry to six Na and three Sn atoms. In the twenty-third Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. In the twenty-fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms.