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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaH4S2NO8 by Materials Project

La(SO4)2NH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonium molecules and one La(SO4)2 framework. In the La(SO4)2 framework, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.97 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent La3+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH6S3(NO3)3 by Materials Project

La(NH2SO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fourth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. In the fifth N5+ site, N5+ is bonded in a trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the sixth N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.66 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH12S2NO12 by Materials Project

LaH4SO6NH2O2(H2O)2H2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight water molecules; four H2SO2 clusters; and four LaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each H2SO2 cluster, there are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2+ atom. The H–S bond length is 1.38 Å. S2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.68 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In each LaH4SO6 ribbon, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.71 Å. There are four 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2H22S6N6O23 by Materials Project

(LaN3H10S3O11)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two LaN3H10S3O11 sheets oriented in the (1, 0, 0) direction. In each LaN3H10S3O11 sheet, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.64 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.65 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. In the third N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 N5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.47 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH2S2NO9 by Materials Project

(LaH2S2O9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one LaH2S2O9 framework. In the LaH2S2O9 framework, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.68 Å. There are two 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 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH6S3(NO3)3 by Materials Project

La(NH2SO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.47 Å) and three longer (2.75 Å) La–O bond lengths. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one La3+ and one S2- atom.

36 MATERIALS SCIENCE↗