DOI: 10.17188/1284353
title: Materials Data on NaPr9Si6(SO12)2 by Materials Project

description: NaPr9Si6(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 2.53–2.98 Å. There are nine inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.97 Å) and one longer (3.03 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.78 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.83 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.77 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and six O2- atoms. There are one shorter (2.99 Å) and one longer (3.07 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.35–3.04 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 1.62–1.67 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 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two 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 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two 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 two shorter (1.64 Å) and two 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 Pr3+ and six O2- atoms. There are a spread of S–O bond distances ranging from 3.12–3.29 Å. In the second S2- site, S2- is bonded in a 12-coordinate geometry to six Pr3+ and six O2- atoms. There are a spread of S–O bond distances ranging from 3.15–3.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one S2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, one Si4+, and one S2- atom.