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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaPr9Si6(SO12)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr9Si6(SO12)2 by Materials Project

NaPr9Si6(SO12)2 crystallizes in the trigonal P3 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 2.52–2.97 Å. There are five 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 (2.98 Å) and one longer (3.02 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.39–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to two S2- and five 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 2.35–2.58 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 2.43–2.75 Å. In the fourth 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 2.44–2.77 Å. In the fifth 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 2.45–2.81 Å. There are two 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 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 three shorter (3.14 Å) and three longer (3.26 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted octahedral geometry to six Pr3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two 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 one Na1+, two Pr3+, and one Si4+ 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 one Na1+, two Pr3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSm9Si6(SO12)2 by Materials Project

NaSm9Si6(SO12)2 crystallizes in the trigonal P3 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 2.46–2.94 Å. There are five inequivalent Sm3+ sites. In the first 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 2.36–2.74 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 2.36–2.76 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 2.35–2.81 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. There are one shorter (2.94 Å) and one longer (2.97 Å) Sm–S bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.53 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two S2- and five O2- atoms. Both Sm–S bond lengths are 2.98 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. There are two 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 is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+ and six O2- atoms. There are three shorter (3.11 Å) and three longer (3.23 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a distorted octahedral geometry to six Sm3+ atoms. There are eight 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 one Na1+, two Sm3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sm3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sm3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SO12 by Materials Project

(SO3)2(O2)9 is beta Plutonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgH32(SO12)2 by Materials Project

(Na(H2O)4)2Mg(H2O)6(H2O)2(SO4)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one magnesium;hexahydrate molecule; two sulfuric acid molecules; two water molecules; and one Na(H2O)4 ribbon oriented in the (1, 0, 0) direction. In the Na(H2O)4 ribbon, Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗