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DOE OSTI2020

Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. There are three 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 1.22–1.31 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 1.22–1.32 Å. 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 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sc(NO3)5 by Materials Project

Rb2Sc(NO3)5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.19–2.37 Å. There are five 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 1.24–1.30 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 1.24–1.30 Å. 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 1.23–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 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 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd2(NO3)9 by Materials Project

Na3Nd2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.03 Å. Nd3+ is bonded to twelve O2- atoms to form distorted corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.78 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 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 (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiH4S2(NO3)2 by Materials Project

RbLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.38 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. There are four 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. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 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. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 Å. In the fourth N5+ site, N5+ is bonded in a 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 1.67 Å. There are eight 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. In the third S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the fourth S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiH4S2(NO3)2 by Materials Project

CsLiH4S2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.57 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are two 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 (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.67 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 1.67 Å. There are four 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Li1+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiH4S2(NO3)2 by Materials Project

KLiH4S2(NO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.37 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SNO3 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. There are two 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. Both N–H bond lengths are 1.03 Å. 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. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.67 Å. There are four 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with two equivalent LiO4 tetrahedra. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8C2S3(NO3)2 by Materials Project

C2H8S3(NO3)2 is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four ~{n}-(methylsulfonylsulfamoyl)methanesulfonamide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2CuH6(NO3)2 by Materials Project

V2CuH6(NO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuN2O4 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuN2O4 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. Cu2+ is bonded to two N3- and four O2- atoms to form distorted CuN2O4 octahedra that share corners with four VO4 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Cu–N bond length. There are a spread of Cu–O bond distances ranging from 1.97–2.70 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NO3)2 by Materials Project

Mg(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.13 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO3)2 by Materials Project

Zn(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.16 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NO3)2 by Materials Project

Mg(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.18 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 two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NO3)2 by Materials Project

Zn(NO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.26 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 two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second 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. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NO3)2 by Materials Project

Mg(NO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.10 Å. In the third Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.15 Å) Mg–O bond lengths. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.26 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na(NO3)3 by Materials Project

Rb2Na(NO3)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.41 Å. Na1+ is bonded to eight O2- atoms to form corner-sharing NaO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.36–2.71 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Na1+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, two equivalent Na1+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd(NO3)4 by Materials Project

CaCd(NO3)4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.68 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one 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 are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6(NO3)2 by Materials Project

ZnH4H2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen molecules, eight nitric acid molecules, and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a square co-planar geometry to four H1+ atoms. There are a spread of Zn–H bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sm(NO3)5 by Materials Project

Li2Sm(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 2.10–2.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.60–2.65 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form corner-sharing SmO12 cuboctahedra. There are a spread of Sm–O bond distances ranging from 2.57–2.73 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 (1.30 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 Sm3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sm3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sm3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted 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 Sm3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ 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↗
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↗