cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268878
title: Materials Data on Ag5(PbO3)2 by Materials Project

description: Ag5Pb2O6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are three inequivalent Ag+1.20+ sites. In the first Ag+1.20+ site, Ag+1.20+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the second Ag+1.20+ site, Ag+1.20+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.33 Å. In the third Ag+1.20+ site, Ag+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.36 Å. Pb3+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.20+ and two equivalent Pb3+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.20+ and two equivalent Pb3+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.
DOI: 10.17188/1268879
title: Materials Data on Rb7(FeO4)2 (SG:14) 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: 10.17188/1268880
title: Materials Data on S5N2ClO6 by Materials Project

description: N2(S)3S2O6Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, six hydrogen sulfide molecules, and two S2O6Cl clusters. In each S2O6Cl cluster, there are two inequivalent S+1.40+ sites. In the first S+1.40+ site, S+1.40+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.81 Å. In the second S+1.40+ site, S+1.40+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing SClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S+1.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. Cl1- is bonded in a single-bond geometry to one S+1.40+ atom.
DOI: 10.17188/1268881
title: Materials Data on K2Zn(Si2O5)2 by Materials Project

description: K2Zn(Si2O5)2 crystallizes in the orthorhombic P2_12_12_1 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 2.74–3.28 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.41 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1268883
title: Materials Data on BaCu(SeO3)2 by Materials Project

description: BaCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.09 Å. Cu2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom.
DOI: 10.17188/1268884
title: Materials Data on Dy2O3 by Materials Project

description: Dy2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.60 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.75 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–O bond distances ranging from 2.21–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Dy3+ atoms to form distorted ODy5 square pyramids that share corners with seven ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, edges with two equivalent ODy5 square pyramids, edges with three ODy4 tetrahedra, and edges with three equivalent ODy4 trigonal pyramids. In the second O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share a cornercorner with one ODy6 octahedra, corners with two equivalent ODy5 square pyramids, corners with nine ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with three equivalent ODy5 square pyramids, and edges with two equivalent ODy4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded to six Dy3+ atoms to form ODy6 octahedra that share corners with six ODy4 tetrahedra, corners with two equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, edges with four equivalent ODy5 square pyramids, and edges with six ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with two equivalent ODy6 octahedra, corners with two equivalent ODy5 square pyramids, corners with four ODy4 tetrahedra, corners with six equivalent ODy4 trigonal pyramids, an edgeedge with one ODy6 octahedra, edges with two equivalent ODy5 square pyramids, and an edgeedge with one ODy4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one ODy6 octahedra, corners with five equivalent ODy5 square pyramids, corners with four ODy4 tetrahedra, corners with three equivalent ODy4 trigonal pyramids, edges with two equivalent ODy6 octahedra, an edgeedge with one ODy5 square pyramid, and edges with two equivalent ODy4 tetrahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1268885
title: Materials Data on Rb2AgC3(SN)3 by Materials Project

description: Rb2AgC3(NS)3 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 7-coordinate geometry to five N3- and two S2- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.21 Å. There are one shorter (3.70 Å) and one longer (3.81 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four N3- and three S2- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.18 Å. There are a spread of Rb–S bond distances ranging from 3.54–3.96 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.55–2.70 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two equivalent Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ag1+, and one C4+ atom.
DOI: 10.17188/1268886
title: Materials Data on KNaS2O7 by Materials Project

description: KNaS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one S6+ atom.
DOI: 10.6084/m9.figshare.13522283
title: Data underlying the manuscript: Lysates of Methylococcus capsulatus Bath induce a lean-like microbiota, intestinal FoxP3+RORγt+IL-17+ Tregs and improve metabolism

description: <b>Summary</b> This dataset underlies the figures and supplementary figures in the manuscript: “Lysates of Methylococcus capsulatus Bath induce a lean-like microbiota, intestinal FoxP3+RORγt+IL-17+ Tregs and improve metabolism”. The related study showed that exchanging the protein source in a high fat, high sugar, westernised diet (WD) from casein to whole-cell lysates of the non-commensal bacterium Methylococcus capsulatus Bath (McB) was sufficient to reverse WD-induced changes in the gut microbiota to a state resembling that of lean, low fat diet-fed mice, both under mild thermal stress (T22°C) and at thermoneutrality (T30°C). Type of data: gut microbiota and cecal SCFA level changes due to change of the protein source in a high fat, high sugar, westernised diet. Subject of data: <i>Mus musculus</i> Population characteristics: 6-7-week-old male C57BL/6JBomTac, C57BL/6JRj, C57BL/6N, C57BL/6N-Rag2Tm1/CipheRj (RAG2-/-) mice acquired from Taconic Laboratories, Denmark, or Janvier Labs, France. <b>Data</b> The raw data underlying the figures and supplementary figures in the related manuscript are shared openly here as .txt files in tab-separated value format. There are 94 files in total, and each is named in accordance with the particular figure and subfigure it underlies. For more details on the particulars of each file, see the figure captions in the related manuscript. <b>Corresponding author(s) for this study</b> Benjamin. A. H. Jensen, Laboratory of Genomics and Molecular Biomedicine, Department of Biology, Faculty of Science, University of Copenhagen, Denmark. Benjamin.jensen@sund.ku.dk. Karsten Kristiansen, Address as above. kk@bio.ku.dk. Tor E. Lea , Faculty of Chemistry, Biotechnology and Food Science, Norwegian University of Life Sciences, Norway. tor.lea@nmbu.no. <br> <b>Study approval </b> All experiments were conducted in accordance with the EU directive 2010/63/EU as approved by the Danish Animal Experiments Inspectorate (#2014-15-2934-01,027).<br>
DOI: 10.17188/1268887
title: Materials Data on SrZr4(PO4)6 by Materials Project

description: SrZr4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.62 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.17 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1268888
title: Materials Data on C12SeF10 by Materials Project

description: (CF)4C8SeF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of eight fluoromethane molecules and one C8SeF6 ribbon oriented in the (0, 1, 0) direction. In the C8SeF6 ribbon, there are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the second C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.35 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the sixth C1+ site, C1+ is bonded in a distorted trigonal planar geometry to two C1+ and one Se2- atom. The C–C bond length is 1.40 Å. The C–Se bond length is 1.93 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one F1- atom. The C–F bond length is 1.35 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. Se2- is bonded in a 2-coordinate geometry to two C1+ and seven F1- atoms. There are a spread of Se–F bond distances ranging from 3.12–3.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C1+ and two equivalent Se2- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C1+ and one Se2- atom.
DOI: 10.6084/m9.figshare.13522283.v1
title: Data underlying the manuscript: Lysates of Methylococcus capsulatus Bath induce a lean-like microbiota, intestinal FoxP3+RORγt+IL-17+ Tregs and improve metabolism

description: <b>Summary</b> This dataset underlies the figures and supplementary figures in the manuscript: “Lysates of Methylococcus capsulatus Bath induce a lean-like microbiota, intestinal FoxP3+RORγt+IL-17+ Tregs and improve metabolism”. The related study showed that exchanging the protein source in a high fat, high sugar, westernised diet (WD) from casein to whole-cell lysates of the non-commensal bacterium Methylococcus capsulatus Bath (McB) was sufficient to reverse WD-induced changes in the gut microbiota to a state resembling that of lean, low fat diet-fed mice, both under mild thermal stress (T22°C) and at thermoneutrality (T30°C). Type of data: gut microbiota and cecal SCFA level changes due to change of the protein source in a high fat, high sugar, westernised diet. Subject of data: <i>Mus musculus</i> Population characteristics: 6-7-week-old male C57BL/6JBomTac, C57BL/6JRj, C57BL/6N, C57BL/6N-Rag2Tm1/CipheRj (RAG2-/-) mice acquired from Taconic Laboratories, Denmark, or Janvier Labs, France. <b>Data</b> The raw data underlying the figures and supplementary figures in the related manuscript are shared openly here as .txt files in tab-separated value format. There are 94 files in total, and each is named in accordance with the particular figure and subfigure it underlies. For more details on the particulars of each file, see the figure captions in the related manuscript. <b>Corresponding author(s) for this study</b> Benjamin. A. H. Jensen, Laboratory of Genomics and Molecular Biomedicine, Department of Biology, Faculty of Science, University of Copenhagen, Denmark. Benjamin.jensen@sund.ku.dk. Karsten Kristiansen, Address as above. kk@bio.ku.dk. Tor E. Lea , Faculty of Chemistry, Biotechnology and Food Science, Norwegian University of Life Sciences, Norway. tor.lea@nmbu.no. <br> <b>Study approval </b> All experiments were conducted in accordance with the EU directive 2010/63/EU as approved by the Danish Animal Experiments Inspectorate (#2014-15-2934-01,027).<br>
DOI: 10.17188/1268889
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 five 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. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent 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. The S–Zn bond length is 2.36 Å. 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. In the seventh 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 eighth 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 ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.