cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734018
title: Materials Data on Ga2SeS by Materials Project

description: GaSeGaS is Hittorf-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two GaS sheets oriented in the (0, 0, 1) direction and two GaSe sheets oriented in the (0, 0, 1) direction. In each GaS sheet, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 2.39 Å. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga2+ atoms. In each GaSe sheet, Ga2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ga2+ atoms.
DOI: 10.17188/1734019
title: Materials Data on YbH18(BrO6)3 by Materials Project

description: Yb(H2O)9(BrO3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twelve hypobromous acid;dihydrate molecules and four Yb(H2O)9 clusters. In each Yb(H2O)9 cluster, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.44–2.52 Å. There are nine 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms.
DOI: 10.17188/1734020
title: Materials Data on LiHPd by Materials Project

description: LiPdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.42 Å. Pd is bonded to two equivalent Li and four equivalent H atoms to form a mixture of corner and edge-sharing PdLi2H4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 1.96 Å. H is bonded in a square co-planar geometry to four equivalent Pd atoms.
DOI: 10.17188/1734022
title: Materials Data on CoHCO3 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: 10.17188/1734023
title: Materials Data on CsPb2Cl5 by Materials Project

description: CsPb2Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing PbCl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Pb–Cl bond distances ranging from 2.76–2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share corners with two equivalent PbCl6 octahedra, a cornercorner with one PbCl5 trigonal bipyramid, an edgeedge with one PbCl5 trigonal bipyramid, and a faceface with one PbCl5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–Cl bond distances ranging from 2.80–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two Pb2+ atoms to form corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms.
DOI: 10.17188/1734024
title: Materials Data on La2GeS5 by Materials Project

description: La2GeS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.39 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.46 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.16–2.44 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded to three La3+ and one Ge4+ atom to form distorted corner-sharing SLa3Ge trigonal pyramids. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to one La3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1734025
title: Materials Data on Zn3PBr3 by Materials Project

description: Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms.
DOI: 10.17188/1734026
title: Materials Data on Mn3NiO4 by Materials Project

description: Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 2.17–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.29 Å) Mn–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.23 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mn2+ and one Ni2+ atom to form a mixture of corner and edge-sharing OMn5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Ni2+ atoms to form OMn2Ni4 octahedra that share corners with six OMn2Ni4 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mn2+ atoms to form OMn6 octahedra that share corners with six OMn2Ni4 octahedra and edges with twelve OMn5Ni octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1734027
title: Materials Data on Sm2In3Cu by Materials Project

description: Sm2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Sm–Cu bond lengths are 3.07 Å. There are a spread of Sm–In bond distances ranging from 3.18–3.70 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Sm–Cu bond lengths are 3.46 Å. There are a spread of Sm–In bond distances ranging from 3.18–3.71 Å. Cu is bonded in a 10-coordinate geometry to six Sm and four In atoms. There are three shorter (2.78 Å) and one longer (2.99 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sm, three equivalent Cu, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms. All In–In bond lengths are 2.88 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent In atoms.
DOI: 10.17188/1734028
title: Materials Data on Na4XeO12 by Materials Project

description: XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent Na atoms. Both Xe–Na bond lengths are 3.30 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to one Xe and six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to seven O atoms to form a mixture of distorted corner and edge-sharing NaO7 hexagonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.79 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one O atom.
DOI: 10.17188/1734029
title: Materials Data on Li2Fe(PO3)4 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: 10.17188/1734030
title: Materials Data on VPt3 by Materials Project

description: Pt3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All V–Pt bond lengths are 2.64 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–Pt bond lengths are 2.92 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the third Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–V bond lengths are 2.64 Å. All Pt–Pt bond lengths are 2.92 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.77–5.54 Å.
DOI: 10.17188/1734031
title: Materials Data on UZn4P2(H2O5)3 by Materials Project

description: UZn4P2(H2O5)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.57 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the sixth O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1734032
title: Materials Data on Er14Ag51 by Materials Project

description: Ag51Er14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.09–3.38 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.07–3.35 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.10–3.62 Å. In the fourth Er site, Er is bonded in a 1-coordinate geometry to fourteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 2.94–3.36 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Er–Ag bond distances ranging from 3.11–3.29 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Er and eight Ag atoms. There are two shorter (2.79 Å) and six longer (2.92 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Er and eight Ag atoms. There are two shorter (2.79 Å) and six longer (2.91 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–3.11 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.11 Å. In the fifth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Er and seven Ag atoms. All Ag–Ag bond lengths are 2.90 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.79–3.05 Å. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Er and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.78–3.05 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Er and seven Ag atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Ag–Ag bond lengths. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Er and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–2.92 Å. In the tenth Ag site, Ag is bonded to four Er and eight Ag atoms to form a mixture of edge and face-sharing AgEr4Ag8 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.75 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Er and seven Ag atoms. In the twelfth Ag site, Ag is bonded to four Er and eight Ag atoms to form a mixture of edge and face-sharing AgEr4Ag8 cuboctahedra. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Er and six Ag atoms. Both Ag–Ag bond lengths are 2.79 Å.
DOI: 10.17188/1734033
title: Materials Data on ErCuTe2 by Materials Project

description: ErCuTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra, edges with six equivalent ErTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.01 Å) and three longer (3.14 Å) Er–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent ErTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, and edges with three equivalent ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are three shorter (2.61 Å) and one longer (2.64 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded to three equivalent Er3+ and three equivalent Cu1+ atoms to form distorted edge-sharing TeEr3Cu3 octahedra.
DOI: 10.17188/1734034
title: Materials Data on Ti5S8 by Materials Project

description: Ti5S8 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ti5S8 sheets oriented in the (1, 0, 0) direction. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.36–2.55 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.42–2.52 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–S bond distances ranging from 2.40–2.56 Å. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.50 Å. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–S bond distances ranging from 2.41–2.49 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of edge and corner-sharing STi5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.20+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the eighth S2- site, S2- is bonded to five Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing STi5 trigonal bipyramids.