cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656119
title: Materials Data on Sr2La2FeCoO8 by Materials Project

description: Sr2La2FeCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.95–2.29 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Fe3+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr3La2Fe octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Fe3+ atom to form distorted OSr3La2Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Fe3+ atom to form distorted OSr2La3Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Co3+ atom to form distorted OSr3La2Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1656120
title: Materials Data on Ti3V5O16 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: 10.17188/1656121
title: Materials Data on NiBiSe by Materials Project

description: NiBiSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Ni–Se bond lengths are 2.50 Å. Bi1+ is bonded in a single-bond geometry to one Se2- atom. The Bi–Se bond length is 2.83 Å. Se2- is bonded to three equivalent Ni1+ and one Bi1+ atom to form distorted corner-sharing SeNi3Bi trigonal pyramids.
DOI: 10.17188/1656122
title: Materials Data on Zr2Ag3F14 by Materials Project

description: Zr2Ag3F14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent AgF6 octahedra and a cornercorner with one ZrF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Zr–F bond distances ranging from 1.97–2.17 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.05–2.20 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent ZrF7 pentagonal bipyramids. There are four shorter (2.12 Å) and two longer (2.44 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1656123
title: Materials Data on TcP4H36(C6Br)2 by Materials Project

description: TcP4H36(C6Br)2 is Copper structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two TcP4H36(C6Br)2 clusters. Tc3- is bonded to four equivalent P5+ and two equivalent Br1- atoms to form TcP4Br2 octahedra that share corners with twelve CPH3 tetrahedra. All Tc–P bond lengths are 2.44 Å. Both Tc–Br bond lengths are 2.61 Å. There are two inequivalent C+3.92- sites. In the first C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two equivalent CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the second C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a 4-coordinate geometry to one Tc3- and three C+3.92- atoms. There are five inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. Br1- is bonded in a single-bond geometry to one Tc3- atom.
DOI: 10.17188/1656124
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.16 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.01 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.87 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.99 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.92 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1656125
title: Materials Data on InAgS2 by Materials Project

description: AgInS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.74 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1656127
title: Materials Data on Bi3Pt2Pb by Materials Project

description: Pt2PbBi3 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to one Pb and five Bi atoms to form PtBi5Pb octahedra that share corners with eight equivalent PtBi4Pb2 octahedra, a cornercorner with one PbBiPt3 tetrahedra, corners with five BiPt3Pb tetrahedra, and edges with two equivalent PtBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 55–56°. The Pt–Pb bond length is 2.80 Å. There are one shorter (2.79 Å) and four longer (2.80 Å) Pt–Bi bond lengths. In the second Pt site, Pt is bonded to two equivalent Pb and four Bi atoms to form PtBi4Pb2 octahedra that share corners with eight equivalent PtBi5Pb octahedra, corners with two equivalent PbBiPt3 tetrahedra, corners with four BiPt3Pb tetrahedra, and edges with two equivalent PtBi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. Both Pt–Pb bond lengths are 2.83 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Pt–Bi bond lengths. Pb is bonded to three Pt and one Bi atom to form PbBiPt3 tetrahedra that share corners with three PtBi5Pb octahedra, corners with two equivalent PbBiPt3 tetrahedra, corners with eleven BiPt3Pb tetrahedra, and an edgeedge with one BiPt3Pb tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The Pb–Bi bond length is 3.10 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to three Pt and one Pb atom to form BiPt3Pb tetrahedra that share corners with three PtBi5Pb octahedra, corners with three equivalent PbBiPt3 tetrahedra, corners with ten BiPt3Pb tetrahedra, and an edgeedge with one PbBiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. In the second Bi site, Bi is bonded to three Pt and one Bi atom to form distorted BiBiPt3 tetrahedra that share corners with three PtBi5Pb octahedra, corners with four equivalent PbBiPt3 tetrahedra, corners with nine BiPt3Pb tetrahedra, and an edgeedge with one BiBiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The Bi–Bi bond length is 3.12 Å. In the third Bi site, Bi is bonded to three Pt and one Bi atom to form distorted BiBiPt3 tetrahedra that share corners with three PtBi5Pb octahedra, corners with four equivalent PbBiPt3 tetrahedra, corners with nine BiPt3Pb tetrahedra, and an edgeedge with one BiBiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°.
DOI: 10.17188/1656128
title: Materials Data on TbGaPd2 by Materials Project

description: TbPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Tb–Pd bond distances ranging from 3.05–3.28 Å. There are a spread of Tb–Ga bond distances ranging from 3.04–3.09 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Tb and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.65 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Pd atoms.
DOI: 10.17188/1656130
title: Materials Data on LiMnP3HO10 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: 10.17188/1656131
title: Materials Data on Sm4Al by Materials Project

description: Sm4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sm4Al clusters. Sm is bonded in a single-bond geometry to one Al atom. The Sm–Al bond length is 2.81 Å. Al is bonded in a tetrahedral geometry to four equivalent Sm atoms.
DOI: 10.17188/1656132
title: Materials Data on RbV5S8 by Materials Project

description: RbV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.34 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.40 Å) and two longer (2.42 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.28–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.27–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three V3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four V3+ atoms.
DOI: 10.17188/1656133
title: Materials Data on CaPmAg2 by Materials Project

description: CaPmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ca–Ag bond lengths are 3.22 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Pm–Ag bond lengths are 3.22 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1656134
title: Materials Data on Li8Fe(O2F)2 by Materials Project

description: Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is one shorter (1.88 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. The Li–F bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.06 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. F1- is bonded in a 4-coordinate geometry to four Li1+ and one Fe2+ atom.
DOI: 10.17188/1656135
title: Materials Data on CeNiPt by Materials Project

description: CePtNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ni atoms. There are a spread of Ce–Pt bond distances ranging from 3.02–3.31 Å. There are a spread of Ce–Ni bond distances ranging from 2.91–3.23 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Ni atoms. There are a spread of Pt–Ni bond distances ranging from 2.54–2.85 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pt atoms.
DOI: 10.17188/1656137
title: Materials Data on PrMn2 by Materials Project

description: PrMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Pr and twelve Mn atoms. There are one shorter (3.24 Å) and three longer (3.35 Å) Pr–Pr bond lengths. There are a spread of Pr–Mn bond distances ranging from 3.07–3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Pr and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnPr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. In the second Mn site, Mn is bonded to six equivalent Pr and six Mn atoms to form a mixture of face, edge, and corner-sharing MnPr6Mn6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.87 Å) Mn–Mn bond lengths.
DOI: 10.17188/1656138
title: Materials Data on Ac3Ce by Materials Project

description: Ac3Ce is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with twelve equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen AcAc8Ce4 cuboctahedra. There are four shorter (3.73 Å) and four longer (3.74 Å) Ac–Ac bond lengths. All Ac–Ce bond lengths are 3.73 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Ce atoms to form AcAc8Ce4 cuboctahedra that share corners with four equivalent AcAc8Ce4 cuboctahedra, corners with eight equivalent CeAc12 cuboctahedra, edges with twenty-four AcAc8Ce4 cuboctahedra, faces with six equivalent CeAc12 cuboctahedra, and faces with twelve AcAc8Ce4 cuboctahedra. All Ac–Ce bond lengths are 3.74 Å. Ce is bonded to twelve Ac atoms to form CeAc12 cuboctahedra that share corners with four equivalent CeAc12 cuboctahedra, corners with eight equivalent AcAc8Ce4 cuboctahedra, edges with eight equivalent CeAc12 cuboctahedra, edges with sixteen equivalent AcAc8Ce4 cuboctahedra, faces with four equivalent CeAc12 cuboctahedra, and faces with fourteen AcAc8Ce4 cuboctahedra.
DOI: 10.17188/1656139
title: Materials Data on Li(TiTe2)2 by Materials Project

description: Li(TiTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.88 Å) and four longer (2.91 Å) Li–Te bond lengths. Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing TeLi2Ti3 trigonal bipyramids.
DOI: 10.17188/1656141
title: Materials Data on Eu5Si3O13 by Materials Project

description: Eu5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Eu+2.80+ sites. In the first Eu+2.80+ site, Eu+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.77 Å. In the second Eu+2.80+ site, Eu+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.83 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Eu+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Eu+2.80+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Eu+2.80+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu+2.80+ and one Si4+ atom.