cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711247
title: Materials Data on Li4SnSe4 by Materials Project

description: Li4SnSe4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent SnSe4 tetrahedra, corners with eight LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, edges with two equivalent LiSe4 tetrahedra, edges with two equivalent SnSe4 tetrahedra, and faces with two equivalent LiSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.78–3.01 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with three equivalent LiSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, corners with eight LiSe4 tetrahedra, and a faceface with one LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–Se bond distances ranging from 2.56–2.71 Å. In the third Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, corners with eight equivalent LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–Se bond distances ranging from 2.60–2.70 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with ten LiSe4 tetrahedra, edges with two equivalent LiSe6 octahedra, and an edgeedge with one LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.55 Å) and one longer (2.59 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SeLi4Sn trigonal bipyramids.
DOI: 10.17188/1711248
title: Materials Data on Dy3Ga9Pd2 by Materials Project

description: Dy3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share edges with two equivalent GaDy4Ga4Pd4 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.20 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Dy–Pd bond lengths are 3.06 Å. There are a spread of Dy–Ga bond distances ranging from 3.08–3.38 Å. Pd is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the third Ga site, Ga is bonded to four equivalent Dy, four equivalent Pd, and four equivalent Ga atoms to form distorted GaDy4Ga4Pd4 cuboctahedra that share edges with two equivalent DyGa12 cuboctahedra and faces with two equivalent GaDy4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1711250
title: Materials Data on TaCr3(CuS4)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: 10.17188/1711251
title: Materials Data on LiNiPO4 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: 10.17188/1711252
title: Materials Data on Li3Ni2P2(O4F)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: 10.17188/1711253
title: Materials Data on Eu4Al by Materials Project

description: Eu4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Eu4Al clusters. Eu is bonded in a single-bond geometry to one Al atom. The Eu–Al bond length is 2.99 Å. Al is bonded in a tetrahedral geometry to four equivalent Eu atoms.
DOI: 10.17188/1711254
title: Materials Data on CrHg5S2O5 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: 10.17188/1711255
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Mn–O bond distances ranging from 1.88–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Mn+3.50+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with two equivalent ONa2Mn2 tetrahedra and edges with four equivalent ONa2Mn4 octahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Mn+3.50+ atoms to form distorted ONa2Mn4 octahedra that share corners with two equivalent ONa2Mn4 octahedra, edges with two equivalent ONa2Mn4 octahedra, and edges with four equivalent ONa2Mn2 tetrahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1711256
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.95–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1711258
title: Materials Data on UO5 by Materials Project

description: UO5 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two UO5 ribbons oriented in the (0, 0, 1) direction. U is bonded to six O atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.85 Å) and two longer (2.15 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a linear geometry to two equivalent U atoms.
DOI: 10.17188/1711259
title: Materials Data on CaLa3(FeO3)4 by Materials Project

description: CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.80 Å. In the third La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms.
DOI: 10.17188/1711260
title: Materials Data on Li2AlGa by Materials Project

description: Li2GaAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. All Li–Ga bond lengths are 2.71 Å. In the second Li site, Li is bonded to four equivalent Al atoms to form distorted corner-sharing LiAl4 tetrahedra. All Li–Al bond lengths are 2.71 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Al atoms. All Ga–Al bond lengths are 2.71 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms.
DOI: 10.17188/1711261
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. The Fe–F bond length is 2.21 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.16 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.12 Å. In the fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1711262
title: Materials Data on SiNiN2 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: 10.17188/1711264
title: Materials Data on Cu7Te4 by Materials Project

description: Cu7Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.66–3.20 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three Cu+1.14+ and three Te2- atoms. There are one shorter (2.52 Å) and two longer (2.55 Å) Cu–Cu bond lengths. There are two shorter (2.53 Å) and one longer (2.54 Å) Cu–Te bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.66–2.99 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–3.23 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.66–3.06 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.64–3.35 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to two equivalent Cu+1.14+ and four Te2- atoms. Both Cu–Cu bond lengths are 2.58 Å. There are a spread of Cu–Te bond distances ranging from 2.56–3.13 Å. In the eighth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to one Cu+1.14+ and four Te2- atoms. The Cu–Cu bond length is 2.55 Å. There are a spread of Cu–Te bond distances ranging from 2.61–3.13 Å. In the ninth Cu+1.14+ site, Cu+1.14+ is bonded in a 6-coordinate geometry to one Cu+1.14+ and five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–3.15 Å. In the tenth Cu+1.14+ site, Cu+1.14+ is bonded in a 2-coordinate geometry to three Cu+1.14+ and five Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.64–3.44 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Cu+1.14+ atoms. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to nine Cu+1.14+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to six Cu+1.14+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to eight Cu+1.14+ atoms.
DOI: 10.17188/1711265
title: Materials Data on NdYFe14B by Materials Project

description: NdYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Y, sixteen Fe, and two equivalent B atoms. Both Nd–Y bond lengths are 3.75 Å. There are a spread of Nd–Fe bond distances ranging from 3.04–3.23 Å. Both Nd–B bond lengths are 3.30 Å. Y is bonded in a 1-coordinate geometry to two equivalent Nd, one Y, sixteen Fe, and one B atom. The Y–Y bond length is 3.59 Å. There are a spread of Y–Fe bond distances ranging from 3.04–3.37 Å. The Y–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.79 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. The Fe–B bond length is 2.09 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Y, and nine Fe atoms to form distorted FeNdY2Fe9 cuboctahedra that share corners with fourteen FeNdY2Fe9 cuboctahedra, edges with three FeNdYFe10 cuboctahedra, and faces with twelve FeNdY2Fe9 cuboctahedra. There are two shorter (2.38 Å) and one longer (2.41 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Nd, one Y, and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeNdYFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.55 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeNd2Y2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Y, and six Fe atoms.
DOI: 10.17188/1711266
title: Materials Data on Ca3Ti4PbO12 by Materials Project

description: Ca3Ti4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms.