cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269658
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Pm-3n 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 1.62–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269659
title: Materials Data on K2SeO4 by Materials Project

description: K2SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.66 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom.
DOI: 10.17188/1269660
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269661
title: Materials Data on Rb2Be2Si2O7 by Materials Project

description: Rb2Be2Si2O7 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.21 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269662
title: Materials Data on Sr2LaTa3O11 by Materials Project

description: Sr2LaTa3O11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.59 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.88 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ta–O bond distances ranging from 1.89–2.14 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSr3Ta tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1269663
title: Materials Data on PtS4N3Cl by Materials Project

description: PtN3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtN3S4Cl clusters. Pt2+ is bonded in a distorted square co-planar geometry to one N+2.33+, two equivalent S2-, and one Cl1- atom. The Pt–N bond length is 1.99 Å. Both Pt–S bond lengths are 2.26 Å. The Pt–Cl bond length is 2.33 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal planar geometry to one Pt2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Pt2+ and one N+2.33+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.33+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1269664
title: Materials Data on NaW2(Br3O)2 by Materials Project

description: NaW2(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaW2(OBr3)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.20–3.30 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms.
DOI: 10.17188/1269665
title: Materials Data on S by Materials Project

description: S is red selenium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hexasulfur molecules and four s-10e molecules.
DOI: 10.17188/1269666
title: Materials Data on Ba5Hf4S13 by Materials Project

description: Ba5Hf4S13 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with eight BaS12 cuboctahedra, faces with five BaS12 cuboctahedra, and faces with eight HfS6 octahedra. There are a spread of Ba–S bond distances ranging from 3.47–3.59 Å. In the third Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve BaS12 cuboctahedra, faces with six BaS12 cuboctahedra, and faces with eight equivalent HfS6 octahedra. All Ba–S bond lengths are 3.54 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with five HfS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Hf–S bond distances ranging from 2.49–2.58 Å. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with six HfS6 octahedra and faces with eight BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.50 Å) and one longer (2.53 Å) Hf–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. All S–Ba bond lengths are 3.54 Å. Both S–Hf bond lengths are 2.53 Å. In the second S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Hf4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Hf4+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Hf4+ atom. In the sixth S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1269667
title: Materials Data on K3SO4F by Materials Project

description: K3SO4F crystallizes in the tetragonal I4/mcm 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 six equivalent O2- and two equivalent F1- atoms. There are two shorter (2.75 Å) and four longer (3.02 Å) K–O bond lengths. Both K–F bond lengths are 2.68 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight equivalent O2- and two equivalent F1- atoms. All K–O bond lengths are 3.09 Å. Both K–F bond lengths are 2.77 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted single-bond geometry to five K1+ and one S6+ atom. F1- is bonded to six K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.
DOI: 10.17188/1269668
title: Materials Data on BaPrMn2O5 (SG:123) 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: 10.17188/1269669
title: Materials Data on MnAs2F12 (SG:122) 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: 10.17188/1269671
title: Materials Data on Ba2Nd2Ti2Cu2O11 by Materials Project

description: Ba2Nd2Ti2Cu2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.15 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.50 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.78 Å) Nd–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.43 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1269672
title: Materials Data on Yb(ClO4)3 by Materials Project

description: Yb(ClO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.39–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted water-like geometry to one Yb and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1269673
title: Materials Data on Cs2NaCrF6 by Materials Project

description: Cs2NaCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent CrF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent CrF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.19–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four CrF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent CrF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one CrF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.30 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Cr–F bond lengths are 1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Cr–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Cr3+ atom.
DOI: 10.17188/1269674
title: Materials Data on CdSbS2Cl by Materials Project

description: CdSbS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form CdS4Cl2 octahedra that share corners with two equivalent CdS4Cl2 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent CdS4Cl2 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.66–2.87 Å. Both Cd–Cl bond lengths are 2.63 Å. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four equivalent CdS4Cl2 octahedra, edges with three equivalent CdS4Cl2 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging from 2.49–2.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cd2+ and two equivalent Sb3+ atoms to form distorted corner-sharing SCd2Sb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Sb3+ atoms. Cl1- is bonded in a water-like geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1269675
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.