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DOE OSTI2020

Materials Data on VH10S2(NO4)2 by Materials Project

VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are three 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo(N2O3)4 by Materials Project

Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoN7O15 by Materials Project

Ho(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Ho(NO3)5 clusters. In each Ho(NO3)5 cluster, Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.56 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ 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 second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+3.86+ site, N+3.86+ 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 fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(N4O9)2 by Materials Project

Ce(NO3)6N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two Ce(NO3)6 clusters. In each Ce(NO3)6 cluster, Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.57–2.62 Å. There are three inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(N2O9)3 by Materials Project

Ce2O(NO3)6(O2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ce2O(NO3)6 clusters. In each Ce2O(NO3)6 cluster, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent N sites. In the first 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 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CI(NO)3 by Materials Project

CN2N2CI2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four cyanamide molecules, and two CI2(NO3)2 clusters. In each CI2(NO3)2 cluster, C4+ is bonded in a single-bond geometry to one N1+ atom. The C–N bond length is 1.25 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.36 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.17 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are a spread of O–I bond distances ranging from 1.95–2.64 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I1- atom. The O–I bond length is 2.25 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three O2- atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S2(NO3)2(CF2)2(CH4O3F4)2(H2O)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four sulfur monoxide molecules, four water molecules, four CH4O3F4 clusters, and two MgH4S2(NO3)2 clusters. In each CH4O3F4 cluster, C4+ is bonded in a tetrahedral geometry to one H1+ and three F1- atoms. The C–H bond length is 1.10 Å. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The O–O bond length is 1.23 Å. The O–F bond length is 2.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–F bond length is 2.80 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In each MgH4S2(NO3)2 cluster, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.19 Å) Mg–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S atom. The N–H bond length is 1.05 Å. The N–S bond length is 1.55 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 S atom. The H–S bond length is 1.38 Å. S is bonded in a trigonal non-coplanar geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H29Pd3S3N9O10 by Materials Project

PdN4H12PdH9S(NO)3PdH6S2(NO3)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two PdH6S2(NO3)2 clusters, two PdH9S(NO)3 clusters, and two PdN4H12 clusters. In each PdH6S2(NO3)2 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to two N+1.22- and two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Pd–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Pd–S bond lengths. There are two inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two 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 N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are six 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 single-bond geometry to 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 single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdH9S(NO)3 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to three N+1.22- and one S2- atom. There are a spread of Pd–N bond distances ranging from 2.08–2.13 Å. The Pd–S bond length is 2.27 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There is one shorter (1.50 Å) and two longer (1.51 Å) S–O bond length. There are three 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdN4H12 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Pd–N bond distances ranging from 2.06–2.08 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuP4H18N4O15 by Materials Project

Na(H2O)3NaCuP4H12(NO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of two Na(H2O)3 ribbons oriented in the (1, 0, 0) direction and one NaCuP4H12(NO3)4 framework. In each Na(H2O)3 ribbon, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. There are three 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. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent 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 NaCuP4H12(NO3)4 framework, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PN2O2 tetrahedra, and a faceface with one CuO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.50–2.68 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four PN2O2 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are four shorter (1.98 Å) and one longer (2.37 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one CuO5 square pyramid, and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. 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 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4(NO2)3 by Materials Project

(LiH4(NO3)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four LiH4(NO3)2 clusters. In each LiH4(NO3)2 cluster, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.06 Å) Li–O bond lengths. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. 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 O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbN7O15 by Materials Project

Yb(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Yb(NO3)5 clusters. In each Yb(NO3)5 cluster, Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.45–2.69 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.27 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(NO5)2 by Materials Project

Cd(NO3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen hydrogen peroxide molecules and eight Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmN7O15 by Materials Project

Tm(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Tm(NO3)5 clusters. In each Tm(NO3)5 cluster, Tm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tm–O bond distances ranging from 2.39–2.54 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the fourth N+3.86+ site, N+3.86+ 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 fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tm3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAl(NO4)6 by Materials Project

La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. 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 2.69–2.72 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 are a spread of N–O bond distances ranging from 1.24–1.28 Å. 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 1.23–1.28 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 distorted single-bond geometry to one La and 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 single-bond geometry to 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 CdC2S2(NO)6 by Materials Project

Cd(NO3)2(CN2S)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfanylcyanamide molecules and two Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Cd–O bond lengths. N1+ 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N1+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Cd2+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyN7O15 by Materials Project

Dy(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Dy(NO3)5 clusters. In each Dy(NO3)5 cluster, Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.42–2.55 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ 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 N+3.86+ site, N+3.86+ 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 fifth N+3.86+ site, N+3.86+ 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 distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNi(N3O13)2 by Materials Project

Th(NO3)6NiO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules, two NiO6 clusters, and two Th(NO3)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.54–2.65 Å. There are three inequivalent N sites. In the first 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 1.25–1.28 Å. 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 1.22–1.30 Å. In the third 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 1.26–1.28 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to 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 Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMg(N3O13)2 by Materials Project

MgO8Th(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgO8 clusters and two Th(NO3)6 clusters. In each MgO8 cluster, Mg is bonded in a distorted octahedral geometry to six O atoms. There are two shorter (2.08 Å) and four longer (2.16 Å) Mg–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one O atom. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.56–2.64 Å. There are three inequivalent N sites. In the first 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 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third 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 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.

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