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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(NO3)3 by Materials Project

La(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.66–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. In the third La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.59–2.81 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. 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 N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg3H48(NO5)12 by Materials Project

(Mg(H2O)6)3(La(NO3)6)2(H2O)6 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine magnesium;hexahydrate molecules, eighteen water molecules, and six La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N 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↗
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 Li2La(NO3)5 by Materials Project

Li2La(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one La3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.

36 MATERIALS SCIENCE↗