cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278889
title: Materials Data on K2Cd2(SO4)3 by Materials Project

description: K2Cd2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.85 Å) and three longer (3.02 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.33 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 19–55°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cd2+, and one S6+ atom.
DOI: 10.17188/1278890
title: Materials Data on AgSbS2 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: 10.17188/1278892
title: Materials Data on Si4H2O9 by Materials Project

description: Si4H2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Si4H2O9 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.64 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1278893
title: Materials Data on Eu(ClO4)3 by Materials Project

description: Eu(ClO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.55 Å) and three longer (2.62 Å) Eu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Eu and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1278894
title: Materials Data on VHO3 by Materials Project

description: (V2HO5)2H2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water water molecule and two V2HO5 sheets oriented in the (0, 0, 1) direction. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.21 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In one of the V2HO5 sheets, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.99 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. 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 T-shaped geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1278895
title: Materials Data on Zn2Cu(AsO4)2 by Materials Project

description: CuZn2(AsO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.03 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.
DOI: 10.17188/1278896
title: Materials Data on Si4H2O9 by Materials Project

description: Si4H2O9 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four Si4H2O9 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.87 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 (1.07 Å) and one longer (1.37 Å) H–O bond length. 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1278898
title: Materials Data on LiV2O5 by Materials Project

description: LiV2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent VO5 trigonal bipyramids, and edges with four equivalent VO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent LiO6 pentagonal pyramids, corners with three equivalent VO5 trigonal bipyramids, edges with two equivalent LiO6 pentagonal pyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent V+4.50+ atoms to form corner-sharing OLi2V2 tetrahedra.
DOI: 10.17188/1278899
title: Materials Data on Zr2Co by Materials Project

description: Zr2Co is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Zr–Co bond lengths are 2.73 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1278900
title: Materials Data on Al2Si(O2F)2 by Materials Project

description: Al2Si(O2F)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO4F2 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There is one shorter (1.81 Å) and one longer (1.82 Å) Al–F bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1278901
title: Materials Data on NaCa3RuO6 by Materials Project

description: NaCa3RuO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.78 Å. Ru5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Ca2+, and one Ru5+ atom.
DOI: 10.17188/1278902
title: Materials Data on K3NaSn3Se8 by Materials Project

description: K3NaSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.41 Å) and four longer (3.55 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.68 Å. Na1+ is bonded to four equivalent Se2- atoms to form distorted NaSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one NaSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeK2Sn2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Sn4+ atom.
DOI: 10.17188/1278903
title: Materials Data on Cs2KMn(CN)6 by Materials Project

description: Cs2K(CN)6Mn crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two manganese molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.85 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–2.82 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom.
DOI: 10.17188/1278904
title: Materials Data on Cs6Si2NiO8 (SG:2) 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: 10.6084/m9.figshare.13661315.v2
title: Acoustic diversity dataset

description: Dataset and code for "<i>A machine learning approach for classifying and quantifying acoustic diversity</i>"<br><b></b>
DOI: 10.17188/1278905
title: Materials Data on K2MnSnSe4 by Materials Project

description: K2MnSnSe4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.64 Å. In the second K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All K–Se bond lengths are 3.34 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) K–Se bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form distorted MnSe4 trigonal pyramids that share corners with four equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.55 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Mn–Se bond lengths are 2.60 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 trigonal pyramids and an edgeedge with one MnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Mn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Mn2+, and one Sn4+ atom.
DOI: 10.17188/1278906
title: Materials Data on Pr(MoO2)6 (SG:87) 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: 10.17188/1278907
title: Materials Data on Fe2O3 (SG:33) 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: 10.17188/1278909
title: Materials Data on Pr(WO3)5 by Materials Project

description: Pr(WO3)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.06 Å. There are two inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent W+5.40+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms.
DOI: 10.17188/1278910
title: Materials Data on FeCu2SnS4 by Materials Project

description: Cu2FeSnS4 is Stannite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.31 Å. Cu+1.50+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Sn2+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. S2- is bonded to one Fe3+, two equivalent Cu+1.50+, and one Sn2+ atom to form corner-sharing SFeCu2Sn tetrahedra.
DOI: 10.17188/1278911
title: Materials Data on NaC2N3 by Materials Project

description: NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six N3- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.49–2.57 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Na1+ and two C4+ atoms.