cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289456
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Sr–I bond lengths are 3.34 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ca–I bond lengths are 3.16 Å. I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289457
title: Materials Data on LiNb(TeO4)3 by Materials Project

description: LiNb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.
DOI: 10.17188/1289458
title: Materials Data on Sr(IO3)2 by Materials Project

description: Sr(IO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1289459
title: Materials Data on CeTiO3 by Materials Project

description: CeTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ce–O bond lengths are 2.79 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1289460
title: Materials Data on TmBrO by Materials Project

description: TmOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TmOBr sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.21 Å) and two longer (2.27 Å) Tm–O bond lengths. Both Tm–Br bond lengths are 2.80 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1289461
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.82–2.02 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms.
DOI: 10.17188/1289462
title: Materials Data on Li2CeO3 by Materials Project

description: Li2CeO3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CeO6 octahedra, corners with six equivalent LiO5 trigonal bipyramids, edges with four equivalent CeO6 octahedra, and edges with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent CeO6 octahedra, and edges with eight equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Ce4+ atoms to form OLi4Ce2 octahedra that share corners with two equivalent OLi4Ce2 octahedra, corners with four equivalent OLi3Ce2 trigonal bipyramids, edges with two equivalent OLi4Ce2 octahedra, and edges with eight equivalent OLi3Ce2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Ce4+ atoms to form OLi3Ce2 trigonal bipyramids that share corners with two equivalent OLi4Ce2 octahedra, corners with six equivalent OLi3Ce2 trigonal bipyramids, edges with four equivalent OLi4Ce2 octahedra, and edges with three equivalent OLi3Ce2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1289463
title: Materials Data on LaAgO2 by Materials Project

description: LaAgO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing LaO6 octahedra. All La–O bond lengths are 2.45 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. O2- is bonded to three equivalent La3+ and one Ag1+ atom to form a mixture of edge and corner-sharing OLa3Ag tetrahedra.
DOI: 10.17188/1289464
title: Materials Data on LiLuO2 by Materials Project

description: LiLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.32 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Lu–O bond lengths are 2.22 Å. O2- is bonded to three equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLi3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289465
title: Materials Data on HgPtO2 by Materials Project

description: PtHgO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.08 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.92 Å. O2- is bonded to three equivalent Pt2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OHgPt3 tetrahedra.
DOI: 10.17188/1289466
title: Materials Data on CaPbI4 by Materials Project

description: CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1289467
title: Materials Data on TmTlO2 by Materials Project

description: TmTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form edge-sharing TmO6 octahedra. All Tm–O bond lengths are 2.27 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.94 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Tm3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289468
title: Materials Data on LiVS2 by Materials Project

description: LiVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–S bond lengths are 2.45 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289469
title: Materials Data on NdO by Materials Project

description: NdO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.53 Å. O2- is bonded to six equivalent Nd2+ atoms to form a mixture of corner and edge-sharing ONd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289470
title: Materials Data on Na2CuO2 by Materials Project

description: Na2CuO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1289471
title: Materials Data on Tb3TaO7 by Materials Project

description: Tb3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.66 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.68 Å) Tb–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1289472
title: Materials Data on Zn3N2 by Materials Project

description: Zn3N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Zn–N bond lengths are 1.97 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.06–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zn2+ atoms to form NZn5 trigonal bipyramids that share corners with six equivalent NZn6 octahedra and corners with six equivalent NZn5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–67°. In the second N3- site, N3- is bonded to six Zn2+ atoms to form distorted NZn6 octahedra that share corners with six equivalent NZn5 trigonal bipyramids and edges with six equivalent NZn6 octahedra.
DOI: 10.17188/1289473
title: Materials Data on HoTlO2 by Materials Project

description: HoTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.29 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.93 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289474
title: Materials Data on Nb3N5 by Materials Project

description: Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.
DOI: 10.17188/1289475
title: Materials Data on EuY2O4 by Materials Project

description: EuY2O4 is Spinel structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu2+ is bonded to four equivalent O2- atoms to form EuO4 tetrahedra that share corners with twelve equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. All Eu–O bond lengths are 2.39 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent EuO4 tetrahedra and edges with six equivalent YO6 octahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Y–O bond lengths. O2- is bonded to one Eu2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OEuY3 tetrahedra.
DOI: 10.17188/1289476
title: Materials Data on NaCdO2 by Materials Project

description: NaCdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.46 Å. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–O bond lengths are 2.30 Å. O is bonded to three equivalent Na and three equivalent Cd atoms to form a mixture of corner and edge-sharing ONa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289477
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Ba–I bond lengths are 3.46 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ca–I bond distances ranging from 3.16–3.21 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289478
title: Materials Data on TmGaO3 by Materials Project

description: TmGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OTm2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1289479
title: Materials Data on Na5CuO4 by Materials Project

description: Na5CuO4 crystallizes in the orthorhombic Pmmn 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 distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Na–O bond lengths. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom.