cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298653
title: Materials Data on SnGeO3 by Materials Project

description: SnGeO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.51 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.21–2.33 Å. In the third Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.45 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one Ge4+ atom.
DOI: 10.17188/1298654
title: Materials Data on Y2(SeO4)3 by Materials Project

description: Y2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.27 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. All Se–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom.
DOI: 10.17188/1298655
title: Materials Data on Sc(ClO4)3 by Materials Project

description: Sc(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.24 Å) and three longer (2.48 Å) Sc–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298656
title: Materials Data on Sc(ClO4)3 by Materials Project

description: Sc(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sc–O bond distances ranging from 2.26–2.39 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298657
title: Materials Data on Li2SbSO4F3 by Materials Project

description: Li2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are one shorter (1.94 Å) and one longer (2.61 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.59 Å. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.31 Å) and one longer (2.43 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.09 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.
DOI: 10.17188/1298658
title: Materials Data on LiCuPH2O5 by Materials Project

description: LiCuPH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.96 Å) and one longer (2.08 Å) Li–O bond lengths. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1298659
title: Materials Data on EuYO2 by Materials Project

description: EuYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu is bonded to six equivalent O atoms to form EuO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent EuO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Eu–O bond lengths are 2.61 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent EuO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Y–O bond lengths are 2.36 Å. O is bonded to three equivalent Eu and three equivalent Y atoms to form a mixture of edge and corner-sharing OEu3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1298660
title: Materials Data on SiGeO3 by Materials Project

description: GeSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.97–2.28 Å. In the second Ge2+ site, Ge2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.97–2.28 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ge2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1298661
title: Materials Data on PrOF by Materials Project

description: PrOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pr–O bond lengths are 2.40 Å. There are three shorter (2.56 Å) and one longer (2.60 Å) Pr–F bond lengths. O2- is bonded to four equivalent Pr3+ atoms to form distorted OPr4 tetrahedra that share corners with six equivalent OPr4 tetrahedra, corners with ten equivalent FPr4 tetrahedra, edges with three equivalent OPr4 tetrahedra, and edges with three equivalent FPr4 tetrahedra. F1- is bonded to four equivalent Pr3+ atoms to form distorted FPr4 tetrahedra that share corners with six equivalent FPr4 tetrahedra, corners with ten equivalent OPr4 tetrahedra, edges with three equivalent OPr4 tetrahedra, and edges with three equivalent FPr4 tetrahedra.
DOI: 10.17188/1298662
title: Materials Data on K5YO4 by Materials Project

description: K5YO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with four equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.95 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent YO4 tetrahedra, corners with ten KO4 tetrahedra, an edgeedge with one YO4 tetrahedra, and edges with three KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.89 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent YO4 tetrahedra, corners with six KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.69–2.75 Å. In the fifth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with two equivalent YO4 tetrahedra, corners with eight KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one YO4 tetrahedra, edges with two KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.75–2.80 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with ten KO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three KO4 tetrahedra, and an edgeedge with one KO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.18–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to five K1+ and one Y3+ atom.
DOI: 10.17188/1298663
title: Materials Data on Sn5P6O25 by Materials Project

description: Sn5P6O25 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.97 Å) Sn–O bond length. In the third Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1298664
title: Materials Data on Dy2Bi2O7 by Materials Project

description: Dy2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.51 Å) Dy–O bond lengths. Bi4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Bi–O bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Bi4+ atoms to form a mixture of corner and edge-sharing ODy2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1298665
title: Materials Data on Al(CrB)2 by Materials Project

description: AlCr2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to six equivalent B atoms. There are four shorter (2.17 Å) and two longer (2.19 Å) Cr–B bond lengths. Al is bonded in a distorted linear geometry to two equivalent B atoms. Both Al–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Cr, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.76 Å.
DOI: 10.17188/1298666
title: Materials Data on LiCuHCO4 by Materials Project

description: LiCuCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Cu2+, and one H1+ atom.
DOI: 10.17188/1298668
title: Materials Data on Li(NiS)2 by Materials Project

description: Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ni–S bond distances ranging from 2.22–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms.
DOI: 10.17188/1298669
title: Materials Data on Y2(SeO4)3 by Materials Project

description: Y2(SeO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.57 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se6+ atom.
DOI: 10.17188/1298670
title: Materials Data on Tb2Pb2O7 by Materials Project

description: Tb2Pb2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Tb4+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with three equivalent PbO5 trigonal bipyramids, edges with five equivalent TbO7 pentagonal bipyramids, and edges with three equivalent PbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. Pb3+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share corners with three equivalent TbO7 pentagonal bipyramids, a cornercorner with one PbO5 trigonal bipyramid, edges with three equivalent TbO7 pentagonal bipyramids, and an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.08–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb4+ and two equivalent Pb3+ atoms. In the second O2- site, O2- is bonded to three equivalent Tb4+ and one Pb3+ atom to form a mixture of distorted edge and corner-sharing OTb3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb4+ and one Pb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb3+ atoms.
DOI: 10.17188/1298671
title: Materials Data on Tb2Pb2O7 by Materials Project

description: Tb2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.51 Å) Tb–O bond lengths. Pb3+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Pb–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Pb3+ atoms to form a mixture of corner and edge-sharing OTb2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tb4+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.