DOI: 10.17188/1284350
title: Materials Data on NaSm9Si6(SO12)2 by Materials Project

description: NaSm9Si6(SO12)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.98 Å. There are nine inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.92 Å) and one longer (3.00 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.76 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.96 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.30–2.53 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.97 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.30–2.53 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.78 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.93 Å) and one longer (3.03 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.30–2.53 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Sm3+ and six O2- atoms. There are a spread of S–O bond distances ranging from 3.11–3.25 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, one Si4+, and one S2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, one Si4+, and one S2- atom.