cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284897
title: Materials Data on SbH7(Br2O)3 by Materials Project

description: SbBr6H2OH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, four water molecules, and four SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.60–2.63 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1284898
title: Materials Data on CdCl2 by Materials Project

description: CdCl2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CdCl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.67 Å) and four longer (2.69 Å) Cd–Cl bond lengths. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1284899
title: Materials Data on BeH8(NF2)2 by Materials Project

description: (NH4)2BeF4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Be–N bond length is 1.77 Å. There is two shorter (1.55 Å) and one longer (1.60 Å) Be–F bond length. N3- is bonded in a distorted tetrahedral geometry to one Be2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.34 Å) H–F bond length. 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Be2+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1284901
title: Materials Data on Al2Si2H4O9 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1284902
title: Materials Data on K3Cu2P4HO14 by Materials Project

description: K3Cu2P4HO14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.73 Å) and two longer (2.88 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1284904
title: Materials Data on CdH6C(BrN)3 by Materials Project

description: CdBr3CN3H6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four guanidinium molecules and two CdBr3 ribbons oriented in the (0, 0, 1) direction. In each CdBr3 ribbon, Cd2+ is bonded to five Br1- atoms to form edge-sharing CdBr5 trigonal bipyramids. There are a spread of Cd–Br bond distances ranging from 2.63–2.93 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1284905
title: Materials Data on KH(IF6)2 by Materials Project

description: K(IF5)2HF2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and one K(IF5)2 framework. In the K(IF5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.69 Å. I5+ is bonded in a 5-coordinate geometry to five F1- atoms. There is one shorter (1.88 Å) and four longer (1.95 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one I5+ atom.
DOI: 10.17188/1284908
title: Materials Data on Ga2NiS4 by Materials Project

description: NiGa2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NiGa2S4 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.41 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.23 Å) and three longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SGaNi3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1284909
title: Materials Data on SbHCSO3F8 by Materials Project

description: CF3SbHSO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four SbHSO3F5 clusters. In each SbHSO3F5 cluster, Sb3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.17 Å. There are a spread of Sb–F bond distances ranging from 1.89–1.94 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1284910
title: Materials Data on RbSmH8(SO6)2 by Materials Project

description: RbSmH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSmH8(SO6)2 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.14 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth 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 two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.
DOI: 10.17188/1284911
title: Materials Data on Ca2AlH10ClO8 by Materials Project

description: (Ca2Al(H3O4)2)2(H2)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules; eight hydrogen molecules; and two Ca2Al(H3O4)2 sheets oriented in the (1, 0, 0) direction. In each Ca2Al(H3O4)2 sheet, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. Al3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.91 Å) Al–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+, one H1+, and one O2- atom.
DOI: 10.17188/1284912
title: Materials Data on Cs3B6H12S4Br by Materials Project

description: Cs3B6H12S4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight H1+ and two equivalent Br1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.35 Å. There are one shorter (3.62 Å) and one longer (3.65 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–S bond lengths are 1.93 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent S2- atoms to form corner-sharing BH2S2 tetrahedra. Both B–H bond lengths are 1.22 Å. Both B–S bond lengths are 1.93 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.
DOI: 10.17188/1284913
title: Materials Data on Na6ZnH4(S2O9)2 by Materials Project

description: Na6ZnH4(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (2.12 Å) Na–O bond length. Zn2+ is bonded in a 8-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Zn–H bond lengths are 2.28 Å. There are a spread of Zn–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.23 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ and one O2- atom. The H–O bond length is 0.91 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.17–2.12 Å. In the second S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.14–2.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1284914
title: Materials Data on GeH10(N2F3)2 by Materials Project

description: (NH3)2(NH2)2GeF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, and two GeF6 clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.82 Å) and two longer (1.87 Å) Ge–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom.
DOI: 10.17188/1284915
title: Materials Data on Ag3H13SeN4O5 by Materials Project

description: Ag(NH3)2Ag2N2H3SeO3(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight water molecules; four Ag(NH3)2 clusters; and two Ag2N2H3SeO3 ribbons oriented in the (1, 0, 0) direction. In each Ag(NH3)2 cluster, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ 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 N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In each Ag2N2H3SeO3 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.11 Å) and one longer (2.13 Å) Ag–N bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to three Ag1+ and one Se2- atom to form corner-sharing NAg3Se tetrahedra. The N–Se bond length is 1.79 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1284916
title: Materials Data on Na2H4RuC5(N2O)3 by Materials Project

description: Na2C5N5H4O2RuON crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four RuON clusters and two Na2C5N5H4O2 ribbons oriented in the (1, 0, 0) direction. In each RuON cluster, Ru6+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom. In each Na2C5N5H4O2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–N bond lengths. Both Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+2.40+ atom. 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. O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.