cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664236
title: Materials Data on SbN(OF3)2 by Materials Project

description: NO2SbF6 is Heusler-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1664237
title: Materials Data on Ba2YZrO6 by Materials Project

description: Ba2YZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent ZrO6 octahedra. All Ba–O bond lengths are 3.08 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.25 Å. Zr is bonded to six equivalent O atoms to form ZrO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.11 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Y, and one Zr atom.
DOI: 10.17188/1664238
title: Materials Data on HgPt3 by Materials Project

description: Pt3Hg crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to ten Pt+0.67- and two equivalent Hg2+ atoms to form PtHg2Pt10 cuboctahedra that share corners with twelve equivalent PtHg2Pt10 cuboctahedra, edges with four equivalent HgHg2Pt10 cuboctahedra, edges with twenty PtHg2Pt10 cuboctahedra, faces with eight equivalent HgHg2Pt10 cuboctahedra, and faces with ten PtHg2Pt10 cuboctahedra. There are eight shorter (2.86 Å) and two longer (2.91 Å) Pt–Pt bond lengths. Both Pt–Hg bond lengths are 2.91 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Hg2+ atoms to form distorted PtHg4Pt8 cuboctahedra that share corners with twelve equivalent PtHg4Pt8 cuboctahedra, edges with eight equivalent HgHg2Pt10 cuboctahedra, edges with sixteen PtHg2Pt10 cuboctahedra, faces with four equivalent HgHg2Pt10 cuboctahedra, and faces with fourteen PtHg2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.91 Å. All Pt–Hg bond lengths are 2.86 Å. Hg2+ is bonded to ten Pt+0.67- and two equivalent Hg2+ atoms to form distorted HgHg2Pt10 cuboctahedra that share corners with twelve equivalent HgHg2Pt10 cuboctahedra, edges with four equivalent HgHg2Pt10 cuboctahedra, edges with twenty PtHg2Pt10 cuboctahedra, faces with two equivalent HgHg2Pt10 cuboctahedra, and faces with sixteen PtHg2Pt10 cuboctahedra. Both Hg–Hg bond lengths are 2.91 Å.
DOI: 10.17188/1664239
title: Materials Data on Li4FeSi2O7 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: 10.17188/1664240
title: Materials Data on Co3(PO4)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: 10.17188/1664242
title: Materials Data on Ba2ScTi2BiO9 by Materials Project

description: Ba2ScTi2BiO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BiO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.79–2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1664243
title: Materials Data on Tl2NiSe2 by Materials Project

description: Ni(TlSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two nickel molecules and one TlSe framework. In the TlSe framework, Tl1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 3.12 Å. Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Se2- atom. The Se–Se bond length is 2.46 Å.
DOI: 10.17188/1664244
title: Materials Data on CoP(H4O3)3 by Materials Project

description: CoPH2O5H2(H2O)4 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four dihydrogen molecules, sixteen water molecules, and two CoPH2O5 clusters. In each CoPH2O5 cluster, Co1+ is bonded to four O2- atoms to form distorted edge-sharing CoO4 trigonal pyramids. There is two shorter (1.83 Å) and two longer (2.08 Å) Co–O bond length. P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co1+ and one O2- atom.
DOI: 10.17188/1664245
title: Materials Data on SrPr3 by Materials Project

description: SrPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Pr atoms to form SrPr12 cuboctahedra that share corners with six equivalent SrPr12 cuboctahedra, corners with twelve PrSr4Pr8 cuboctahedra, edges with eighteen PrSr4Pr8 cuboctahedra, faces with eight equivalent SrPr12 cuboctahedra, and faces with twelve PrSr4Pr8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Sr–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sr and eight Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–4.01 Å. In the second Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. In the third Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra.
DOI: 10.17188/1664246
title: Materials Data on AsPd3 by Materials Project

description: Pd3As crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to twelve Pd and two equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.26 Å. There are one shorter (2.49 Å) and one longer (2.54 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–2.95 Å. There are a spread of Pd–As bond distances ranging from 2.58–2.68 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to ten Pd and three equivalent As atoms. Both Pd–Pd bond lengths are 2.97 Å. There are a spread of Pd–As bond distances ranging from 2.49–2.70 Å. As is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1664247
title: Materials Data on K2RbErCl6 by Materials Project

description: (K)2RbErCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbErCl6 framework. In the RbErCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Er3+ atom.
DOI: 10.17188/1664248
title: Materials Data on LiTiO2 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: 10.17188/1664249
title: Materials Data on LuMg2V3S8 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: 10.17188/1664250
title: Materials Data on HoNp3 by Materials Project

description: Np3Ho is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Ho atoms to form NpHo4Np8 cuboctahedra that share corners with twelve equivalent NpHo4Np8 cuboctahedra, edges with eight equivalent HoNp12 cuboctahedra, edges with sixteen equivalent NpHo4Np8 cuboctahedra, faces with four equivalent HoNp12 cuboctahedra, and faces with fourteen equivalent NpHo4Np8 cuboctahedra. All Np–Np bond lengths are 3.28 Å. All Np–Ho bond lengths are 3.28 Å. Ho is bonded to twelve equivalent Np atoms to form HoNp12 cuboctahedra that share corners with twelve equivalent HoNp12 cuboctahedra, edges with twenty-four equivalent NpHo4Np8 cuboctahedra, faces with six equivalent HoNp12 cuboctahedra, and faces with twelve equivalent NpHo4Np8 cuboctahedra.
DOI: 10.17188/1664251
title: Materials Data on LiTiNiO4 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: 10.17188/1664252
title: Materials Data on Zn3(GaS3)2 by Materials Project

description: Zn3(GaS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with five equivalent GaS5 trigonal bipyramids, and edges with two equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.40–2.50 Å. In the second Zn2+ site, Zn2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.72 Å) Zn–S bond lengths. Ga3+ is bonded to five S2- atoms to form GaS5 trigonal bipyramids that share corners with five equivalent ZnS4 tetrahedra and edges with two equivalent GaS5 trigonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.32–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1664253
title: Materials Data on Fe2OF3 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: 10.17188/1664255
title: Materials Data on Ho3AlNi8 by Materials Project

description: Ho3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.06 Å) Ho–Ni bond lengths. All Ho–Al bond lengths are 3.00 Å. In the second Ho site, Ho is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.91 Å) and twelve longer (3.21 Å) Ho–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Ho, six Ni, and one Al atom to form distorted NiHo5AlNi6 cuboctahedra that share corners with two equivalent AlHo6Ni6 cuboctahedra, corners with fifteen equivalent NiHo5AlNi6 cuboctahedra, edges with eight equivalent NiHo5AlNi6 cuboctahedra, faces with three equivalent AlHo6Ni6 cuboctahedra, and faces with eleven equivalent NiHo5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.56 Å. The Ni–Al bond length is 2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Ni atoms. Al is bonded to six equivalent Ho and six equivalent Ni atoms to form distorted AlHo6Ni6 cuboctahedra that share corners with twelve equivalent NiHo5AlNi6 cuboctahedra, edges with six equivalent AlHo6Ni6 cuboctahedra, and faces with eighteen equivalent NiHo5AlNi6 cuboctahedra.
DOI: 10.17188/1664256
title: Materials Data on MgAsO11 by Materials Project

description: MgAsO11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgAsO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–2.11 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.33 Å) O–O bond length. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one As and one O atom.
DOI: 10.17188/1664257
title: Materials Data on CrMo2N3 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: 10.17188/1664259
title: Materials Data on K3NaCr2O8 by Materials Project

description: K3Na(CrO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.32 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Cr–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom.
DOI: 10.17188/1664260
title: Materials Data on TbGaFe by Materials Project

description: TbFeGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to six equivalent Fe and six equivalent Ga atoms to form a mixture of face and edge-sharing TbGa6Fe6 cuboctahedra. All Tb–Fe bond lengths are 3.05 Å. All Tb–Ga bond lengths are 3.05 Å. Fe is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Fe–Ga bond lengths are 2.43 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Fe atoms.
DOI: 10.17188/1664261
title: Materials Data on LaBiSe2O by Materials Project

description: LaOBiSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.34 Å. All La–O bond lengths are 2.40 Å. Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Bi–Se bond distances ranging from 2.66–3.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1664262
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn2Al2S5 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent AlS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SAlZn3 trigonal pyramids, edges with six equivalent SZn6 octahedra, and edges with six equivalent SAlZn3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted SAlZn3 trigonal pyramids that share corners with three equivalent SZn6 octahedra, corners with six equivalent SAlZn3 trigonal pyramids, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.