cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751214
title: Materials Data on Sm2TlI5 by Materials Project

description: Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1- is bonded to four Sm2+ atoms to form distorted ISm4 tetrahedra that share corners with six ISm2Tl2 tetrahedra and an edgeedge with one ISm4 tetrahedra.
DOI: 10.17188/1751215
title: Materials Data on Li2NbCo3O8 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: 10.17188/1751218
title: Materials Data on Ba4SiN4 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: 10.17188/1751219
title: Materials Data on Na2H2WO4 by Materials Project

description: (Na2WHO4)2H2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Na2WHO4 framework. In the Na2WHO4 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.59 Å. There are a spread of Na–O bond distances ranging from 2.26–2.31 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.69 Å. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. W4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. H1+ is bonded in a water-like geometry to two Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one W4+ atom to form distorted edge-sharing ONa3W trigonal pyramids. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one W4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one W4+ atom.
DOI: 10.17188/1751220
title: Materials Data on TlMo2(PO4)3 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: 10.17188/1751221
title: Materials Data on Sc2OsRu by Materials Project

description: Sc2OsRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsRu ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one Ru atom. The Sc–Os bond length is 2.37 Å. The Sc–Ru bond length is 2.34 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. Ru is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1751223
title: Materials Data on K4BaNb5O15 by Materials Project

description: K4BaNb5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine KO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–2.90 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight NbO6 octahedra. There are ten shorter (2.87 Å) and two longer (2.88 Å) Ba–O bond lengths. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Nb+4.80+ atoms.
DOI: 10.17188/1751224
title: Materials Data on C4NCl2 by Materials Project

description: CCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight chloromethane molecules, four hydrogen cyanide molecules, and four methane molecules.
DOI: 10.17188/1751225
title: Materials Data on V4Os by Materials Project

description: V4Os crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to two equivalent V and two equivalent Os atoms. Both V–V bond lengths are 2.54 Å. Both V–Os bond lengths are 2.58 Å. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are two shorter (2.54 Å) and four longer (2.67 Å) V–V bond lengths. Os is bonded in a 4-coordinate geometry to four equivalent V atoms.
DOI: 10.17188/1751226
title: Materials Data on YCo3Ni2 by Materials Project

description: YCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All Y–Co bond lengths are 3.15 Å. All Y–Ni bond lengths are 2.81 Å. Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form a mixture of edge, face, and corner-sharing CoY4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.45 Å. Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms.
DOI: 10.17188/1751227
title: Materials Data on Ba2NaMg by Materials Project

description: NaBa2Mg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBa2Mg ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Ba atoms. Both Na–Ba bond lengths are 3.89 Å. Ba is bonded in a linear geometry to one Na and one Mg atom. The Ba–Mg bond length is 3.62 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1751228
title: Materials Data on CoCuNiS4 by Materials Project

description: CoNiCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Co–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Cu–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+, two equivalent Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCoCuNi2 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Co4+, one Ni2+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCo2CuNi trigonal pyramids.
DOI: 10.17188/1751229
title: Materials Data on MnSiO3 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: 10.17188/1751230
title: Materials Data on Na3LaTi2Nb2O12 by Materials Project

description: Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.62–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.66–3.09 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one La3+, one Ti4+, and one Nb5+ atom.
DOI: 10.17188/1751231
title: Materials Data on Li2MnO2F 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: 10.17188/1751232
title: Materials Data on Er2Mn3Ga by Materials Project

description: Er2Mn3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, nine equivalent Mn, and three equivalent Ga atoms. There are one shorter (3.13 Å) and three longer (3.30 Å) Er–Er bond lengths. There are three shorter (3.05 Å) and six longer (3.12 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 3.16 Å. Mn is bonded to six equivalent Er, four equivalent Mn, and two equivalent Ga atoms to form distorted MnEr6Mn4Ga2 cuboctahedra that share corners with four equivalent GaEr6Mn6 cuboctahedra, corners with fourteen equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent MnEr6Mn4Ga2 cuboctahedra, faces with six equivalent GaEr6Mn6 cuboctahedra, and faces with twelve equivalent MnEr6Mn4Ga2 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.82 Å) Mn–Mn bond lengths. Both Mn–Ga bond lengths are 2.67 Å. Ga is bonded to six equivalent Er and six equivalent Mn atoms to form GaEr6Mn6 cuboctahedra that share corners with twelve equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent GaEr6Mn6 cuboctahedra, faces with two equivalent GaEr6Mn6 cuboctahedra, and faces with eighteen equivalent MnEr6Mn4Ga2 cuboctahedra.
DOI: 10.17188/1751233
title: Materials Data on Li3Fe2P2(CO7)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: 10.17188/1751234
title: Materials Data on Sm2Ge5Pt3 by Materials Project

description: Sm2Pt3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to seven Pt and ten Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.19–3.55 Å. There are a spread of Sm–Ge bond distances ranging from 3.04–3.40 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to four equivalent Sm and six Ge atoms. There are four shorter (2.57 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five equivalent Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, three Pt, and two equivalent Ge atoms.
DOI: 10.17188/1751235
title: Materials Data on LaNdTl2 by Materials Project

description: NdLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.42 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.42 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms.
DOI: 10.17188/1751236
title: Materials Data on Tm2NiSn6 by Materials Project

description: Tm2NiSn6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.16–3.44 Å. Ni is bonded in a body-centered cubic geometry to eight Sn atoms. All Ni–Sn bond lengths are 2.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Tm and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.
DOI: 10.17188/1751238
title: Materials Data on Mn9Al4V3 by Materials Project

description: V3Mn9Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of V–Mn bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) V–Mn bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four V and four equivalent Al atoms. All Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four Al atoms. The Mn–Mn bond length is 2.50 Å. All Mn–Al bond lengths are 2.52 Å. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Al atoms. All Mn–Mn bond lengths are 2.51 Å. There are one shorter (2.49 Å) and three longer (2.51 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.
DOI: 10.17188/1751239
title: Materials Data on Fe4SiO9 by Materials Project

description: Fe4SiO9 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Fe4SiO9 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.38 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.83 Å) and one longer (1.98 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.62 Å) and one longer (1.71 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Si atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1751240
title: Materials Data on TiSi7H42C14(ClO)2 by Materials Project

description: TiSi2(OCl)2(Si(CH3)3)4Si(CH3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, eight trimethylsilyl radical molecules, and two TiSi2(OCl)2 clusters. In each TiSi2(OCl)2 cluster, Ti2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Ti–O bond lengths are 1.77 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ti–Cl bond lengths. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.