cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286124
title: Materials Data on NaCa2V3Zn2O12 by Materials Project

description: Ca2NaZn2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.59 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.56 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. All Zn–O bond lengths are 2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V5+, and one Zn2+ atom.
DOI: 10.17188/1286126
title: Materials Data on NaCa2Mg2V3O12 by Materials Project

description: Ca2NaMg2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.60 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.73 Å) and two longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one V5+ atom.
DOI: 10.17188/1286138
title: Materials Data on Al2FeO4 (SG:156) 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: 10.17188/1286139
title: Materials Data on Cr4H67C20(NO)16 by Materials Project

description: (CrO4)4(C4NH11)3(CN3H6)4C4NH10 is Pyrite structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four cq4 molecules, four guanidinium molecules, one tetramethylammonium molecule, and three tetramethylammonium molecules.
DOI: 10.17188/1286142
title: Materials Data on BaAlSi5N7O2 by Materials Project

description: BaAlSi5O2N7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight N3- and three O2- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.40 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. Al3+ is bonded to four N3- and one O2- atom to form distorted AlN4O trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–2.06 Å. The Al–O bond length is 1.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.77 Å) and one longer (1.78 Å) Si–N bond length. The Si–O bond length is 1.75 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.73 Å) and one longer (1.81 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the third Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4O trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the fifth Si4+ site, Si4+ is bonded in a see-saw-like geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.74–1.88 Å. The Si–O bond length is 2.00 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. The N–N bond length is 1.54 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, two Si4+, and one N3- atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted T-shaped geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Al3+, and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Al3+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Si4+ atoms.
DOI: 10.17188/1286143
title: Materials Data on MgNb5O9 by Materials Project

description: MgNb5O9 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight NbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 1.97 Å. There are three inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six equivalent NbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.79 Å) and six longer (2.81 Å) Nb–O bond lengths. In the second Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six NbO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.79–2.83 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight NbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.94 Å) and three longer (2.05 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to six Nb+3.20+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and five Nb+3.20+ atoms.
DOI: 10.17188/1286145
title: Materials Data on Sr3FeN3 (SG:176) 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: 10.17188/1286146
title: Materials Data on KH(IO3)2 by Materials Project

description: KH(IO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.72–3.17 Å. 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 2.81–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–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 K1+, one H1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.69 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.91 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.
DOI: 10.17188/1286147
title: Materials Data on Li3Nb4O12 by Materials Project

description: Li3Nb4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.06 Å) and three longer (2.42 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.08 Å) and three longer (2.41 Å) Li–O bond lengths. In the third Li site, Li is bonded in a distorted trigonal planar geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.56 Å) Li–O bond lengths. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are three shorter (1.91 Å) and three longer (2.12 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are three shorter (1.94 Å) and three longer (2.10 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are three shorter (1.93 Å) and three longer (2.12 Å) Nb–O bond lengths. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are three shorter (1.92 Å) and three longer (2.10 Å) Nb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Nb atoms.
DOI: 10.17188/1286148
title: Materials Data on Li10Si(PSe6)2 by Materials Project

description: Li10Si(PSe6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.52–2.85 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, edges with two equivalent PSe4 tetrahedra, and edges with four equivalent LiSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.76–2.83 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, edges with two equivalent SiSe4 tetrahedra, and faces with four equivalent LiSe5 trigonal bipyramids. There are a spread of Li–Se bond distances ranging from 2.73–2.93 Å. In the fourth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, corners with three equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, an edgeedge with one LiSe5 trigonal bipyramid, and a faceface with one LiSe6 octahedra. There are a spread of Li–Se bond distances ranging from 2.51–3.07 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with eight equivalent LiSe5 trigonal bipyramids and edges with two equivalent LiSe6 octahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Si–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four equivalent LiSe5 trigonal bipyramids and edges with two equivalent LiSe6 octahedra. There are two shorter (2.21 Å) and two longer (2.25 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four LiSe6 octahedra and edges with four equivalent LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–50°. There are two shorter (2.22 Å) and two longer (2.24 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form edge-sharing SeLi3P trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.
DOI: 10.17188/1286149
title: Materials Data on CaP2(H2O3)3 by Materials Project

description: Ca(H2PO4)2.H2O crystallizes in the triclinic P-1 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 2.32–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1286150
title: Materials Data on Li2ZrFe(PO4)3 by Materials Project

description: Li2FeZr(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.29 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three PO4 tetrahedra and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, a cornercorner with one ZrO5 trigonal bipyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Zr4+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1286151
title: Materials Data on NaH4CNO2 by Materials Project

description: NaCNH4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaCNH4O2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to two equivalent N3- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.77 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.98 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. 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. 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 H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.