cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290286
title: Materials Data on AgBrO4 by Materials Project

description: AgO4Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag3+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one Br5+ atom. The O–Br bond length is 1.66 Å. Br5+ is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1290287
title: Materials Data on Zr3N2O3 by Materials Project

description: Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.
DOI: 10.17188/1290288
title: Materials Data on Rb2Be2O3 by Materials Project

description: Rb2Be2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.36 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.50–1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1290289
title: Materials Data on LuBO3 by Materials Project

description: LuBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.
DOI: 10.17188/1290290
title: Materials Data on LiSbS by Materials Project

description: LiSbS crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two antimony;sulfanide molecules and two lithium molecules.
DOI: 10.17188/1290291
title: Materials Data on Li3Cu3(PO4)2 by Materials Project

description: Li3Cu3(PO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.15 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.08–2.22 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra and corners with six CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra and corners with six CuO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with ten OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted OLiCu2P tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted OLi2CuP tetrahedra that share corners with eight OLiCu2P tetrahedra and corners with two equivalent OLi2CuP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.
DOI: 10.17188/1290292
title: Materials Data on NaCu3O4 by Materials Project

description: NaCu3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to two equivalent Na1+ and three equivalent Cu+2.33+ atoms to form a mixture of corner and edge-sharing ONa2Cu3 trigonal bipyramids.
DOI: 10.17188/1290293
title: Materials Data on PrSiO4 by Materials Project

description: PrSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Pr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pr4+ and one Si4+ atom.
DOI: 10.17188/1290294
title: Materials Data on Ba4HfO6 by Materials Project

description: Ba4HfO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.14 Å. O2- is bonded to five Ba2+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1290325
title: Materials Data on GdTmO3 by Materials Project

description: TmGdO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Tm–O bond distances ranging from 2.21–2.26 Å. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–3.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Gd3+ atoms to form distorted corner-sharing OGd2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three equivalent Gd3+ atoms.
DOI: 10.17188/1290326
title: Materials Data on NaSmO2 by Materials Project

description: NaSmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Na–O bond lengths are 2.59 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Sm–O bond lengths are 2.37 Å. O2- is bonded to three equivalent Na1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing ONa3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290327
title: Materials Data on LiTi4O8 by Materials Project

description: LiTi4O8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. There are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.75+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.75+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.
DOI: 10.17188/1290328
title: Materials Data on Gd2HgO4 by Materials Project

description: Gd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.28–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.02–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Gd3+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing OGd3Hg tetrahedra. In the third O2- site, O2- is bonded to three Gd3+ and one Hg2+ atom to form distorted OGd3Hg tetrahedra that share corners with eight OGd3Hg tetrahedra and edges with two equivalent OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
DOI: 10.17188/1290329
title: Materials Data on Na3AsO4 by Materials Project

description: Na3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.39 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.33 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve NaO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the second O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra. In the third O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra.
DOI: 10.17188/1290330
title: Materials Data on Li4Sn(BO3)2 by Materials Project

description: Li4Sn(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent SnO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–83°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (2.44 Å) and two longer (2.59 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one B3+, and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sn2B trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Sn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom.
DOI: 10.17188/1290331
title: Materials Data on TbErO3 by Materials Project

description: ErTbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Er–O bond distances ranging from 2.21–2.30 Å. Tb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Tb3+ atoms to form distorted corner-sharing OTb2Er2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Tb3+ atoms.
DOI: 10.17188/1290332
title: Materials Data on TaCuO3 by Materials Project

description: CuTaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ta5+ and one Cu1+ atom.
DOI: 10.17188/1290333
title: Materials Data on Ca3Zr2O7 by Materials Project

description: Ca3Zr2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.36 Å) and four longer (2.47 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1290335
title: Materials Data on RbNbO3 by Materials Project

description: RbNbO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.91 Å) Rb–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Nb5+ atoms to form distorted edge-sharing ORbNb3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Nb5+ atoms.
DOI: 10.17188/1290336
title: Materials Data on Ho2Zr2O7 by Materials Project

description: Ho2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.29 Å) and six longer (2.50 Å) Ho–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra.