cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268838
title: Materials Data on K3Y(BO3)2 by Materials Project

description: K3Y(BO3)2 crystallizes in the orthorhombic Pnnm 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 a spread of K–O bond distances ranging from 2.77–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.76 Å) and two longer (2.82 Å) K–O bond lengths. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom.
DOI: 10.17188/1268839
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268840
title: Materials Data on C3S2ClO2F3 by Materials Project

description: C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms. The S–O bond length is 3.15 Å. There are one shorter (2.92 Å) and one longer (3.55 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268841
title: Materials Data on Na2YbC2O6F by Materials Project

description: Na2Yb(CO3)2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. The Na–F bond length is 2.29 Å. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.70 Å. There are one shorter (2.21 Å) and one longer (2.22 Å) Yb–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Yb3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1268842
title: Materials Data on ZrCrF6 by Materials Project

description: CrZrF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.04 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 2.12 Å. F1- is bonded in a linear geometry to one Zr4+ and one Cr2+ atom.
DOI: 10.17188/1268843
title: Materials Data on Sr10Al2ClF25 by Materials Project

description: Sr10Al2F25Cl crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.46–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Cl1- and eight F1- atoms. The Sr–Cl bond length is 3.23 Å. There are a spread of Sr–F bond distances ranging from 2.58–2.72 Å. Al3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Al–F bond lengths are 1.81 Å. Cl1- is bonded to six equivalent Sr2+ and twelve equivalent F1- atoms to form distorted ClSr6F12 octahedra that share corners with twelve equivalent FSr4Cl tetrahedra and edges with twelve equivalent FSr4Cl tetrahedra. All Cl–F bond lengths are 3.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded to four Sr2+ and one Cl1- atom to form distorted FSr4Cl tetrahedra that share a cornercorner with one ClSr6F12 octahedra, corners with eleven FSr4Cl tetrahedra, an edgeedge with one ClSr6F12 octahedra, edges with six equivalent FSr4Cl tetrahedra, and faces with two equivalent FSr4Cl tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third F1- site, F1- is bonded to four equivalent Sr2+ atoms to form corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1268844
title: Materials Data on Ca11Si4SO18 by Materials Project

description: Ca11Si4SO18 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.19–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.25 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.62 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Ca–S bond length is 3.07 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. S2- is bonded in a body-centered cubic geometry to eight Ca2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Ca2+ atoms to form distorted corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1268845
title: Materials Data on Ho3CuGeS7 by Materials Project

description: Ho3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ho3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Ho3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Ge4+ atom.
DOI: 10.17188/1268846
title: Materials Data on Sr2YbRuO6 by Materials Project

description: Sr2YbRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.26 Å) and two longer (2.28 Å) Yb–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is two shorter (1.94 Å) and four longer (1.95 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Yb3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Yb3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Yb3+, and one Ru5+ atom.
DOI: 10.17188/1268847
title: Materials Data on RbCO2 by Materials Project

description: RbCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom.
DOI: 10.17188/1268848
title: Materials Data on CS2NF5 by Materials Project

description: CNS2F5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two pentafluorosulfanyl isothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.55 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.62 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1268849
title: Materials Data on OsOF5 by Materials Project

description: OsOF5 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.90 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.
DOI: 10.17188/1268850
title: Materials Data on CuAg4TeO6 by Materials Project

description: Ag4CuTeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.90 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.59 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ag1+, two equivalent Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+, one Cu2+, and one Te6+ atom.
DOI: 10.17188/1268851
title: Materials Data on H5(NO)3 by Materials Project

description: N2H5NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, and four nitric acid molecules.
DOI: 10.17188/1268852
title: Materials Data on ErCu3Se2ClO8 by Materials Project

description: ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Er3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OErCu3 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.
DOI: 10.17188/1268853
title: Materials Data on Sr2FeWO6 (SG:225) 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: 10.17188/1268854
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four 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 (1.63 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 1.61–1.63 Å. In the fourth 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. There are seven 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 equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1268855
title: Materials Data on EuPH5CO7 by Materials Project

description: EuCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one EuCPH3O6 framework. In the EuCPH3O6 framework, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.57 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Eu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Eu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Eu2+ and two H1+ atoms.
DOI: 10.17188/1268856
title: Materials Data on Na4MgC6(SN)6 by Materials Project

description: Na4MgC6(NS)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent S2- atoms. All Na–N bond lengths are 2.54 Å. All Na–S bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form corner-sharing NaS6 octahedra. All Na–S bond lengths are 3.08 Å. In the third Na1+ site, Na1+ is bonded to six equivalent S2- atoms to form distorted corner-sharing NaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. All Na–S bond lengths are 3.11 Å. Mg2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Mg–N bond lengths are 2.18 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C4+ atom. S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one C4+ atom.