cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266984
title: Materials Data on Na2Ti6O13 by Materials Project

description: Na2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.00 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three equivalent OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid.
DOI: 10.17188/1266985
title: Materials Data on TiS by Materials Project

description: TiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing TiS6 pentagonal pyramids. All Ti–S bond lengths are 2.50 Å. S2- is bonded to six equivalent Ti2+ atoms to form a mixture of edge, corner, and face-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1266986
title: Materials Data on K2ZrF6 by Materials Project

description: K2ZrF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.26 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.24 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.
DOI: 10.17188/1266987
title: Materials Data on Er(FeGe)2 by Materials Project

description: ErFe2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Er–Fe bond lengths are 3.23 Å. All Er–Ge bond lengths are 3.08 Å. Fe is bonded to four equivalent Er and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeEr4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1266988
title: Materials Data on Ce(CuSi)2 by Materials Project

description: CeCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.12 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1266989
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the hexagonal P6_322 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 IO6 octahedra, edges with three equivalent IO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–O bond lengths are 2.10 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent IO6 octahedra, and edges with three equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.
DOI: 10.17188/1266990
title: Materials Data on NdTe2ClO5 by Materials Project

description: NdTe2O5Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NdO12 cuboctahedra. There are eight shorter (2.55 Å) and four longer (2.78 Å) Nd–O bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are four shorter (2.08 Å) and one longer (2.29 Å) Te–O bond lengths. All Te–Cl bond lengths are 3.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, two equivalent Te4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.36 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Te4+ atoms. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Te4+ and eight equivalent O2- atoms.
DOI: 10.17188/1266991
title: Materials Data on LiGaAs2O7 by Materials Project

description: LiGaAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Li–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1266992
title: Materials Data on KNa2CuO2 by Materials Project

description: KNa2CuO2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded in a distorted single-bond geometry to one O2- atom. The K–O bond length is 2.82 Å. Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.51 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, four equivalent Na1+, and one Cu1+ atom.
DOI: 10.17188/1266993
title: Materials Data on CuBiTeO by Materials Project

description: BiCuOTe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one CuTe sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.37 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuTe sheet, Cu1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1266994
title: Materials Data on InBiO3 by Materials Project

description: BiInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.09 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Bi–O bond lengths are 2.95 Å. O2- is bonded in a distorted linear geometry to two equivalent In3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1266995
title: Materials Data on K4CO4 (SG:146) 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: 10.17188/1266996
title: Materials Data on Er3(CuSi)4 by Materials Project

description: Er3Cu4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.93 Å) and four longer (2.96 Å) Er–Si bond lengths. In the second Er3+ site, Er3+ is bonded to six Si4- atoms to form edge-sharing ErSi6 octahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Er–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Er3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Er3+ and six equivalent Cu+1.75+ atoms.
DOI: 10.17188/1266997
title: Materials Data on SrGd2Al2O7 by Materials Project

description: Gd2SrAl2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.79 Å) Sr–O bond lengths. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.68 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Al–O bond distances ranging from 1.88–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one Al3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1266998
title: Materials Data on Ba2YbBiO6 by Materials Project

description: Ba2YbBiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.30 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. All Yb–O bond lengths are 2.26 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. All Bi–O bond lengths are 2.12 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Yb3+, and one Bi5+ atom.
DOI: 10.17188/1266999
title: Materials Data on Li3(CuO2)2 by Materials Project

description: Li3Cu2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.54 Å) Li–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 square pyramids.
DOI: 10.17188/1267000
title: Materials Data on B4CCl6O by Materials Project

description: BCO(BCl2)3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three (hydroxymethyl)borane molecules and nine dichloroborane molecules.
DOI: 10.17188/1267001
title: Materials Data on Ca2Cu(BrO)2 by Materials Project

description: Ca2CuBr2O2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ca2CuBr2O2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ca–O bond lengths are 2.50 Å. All Ca–Br bond lengths are 3.10 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 1.94 Å. Both Cu–Br bond lengths are 3.01 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one Cu2+ atom.
DOI: 10.17188/1267002
title: Materials Data on PdSeO3 by Materials Project

description: PdSeO3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one PdSeO3 sheet oriented in the (0, 0, 1) direction. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.05 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.85 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Se4+ atom.
DOI: 10.17188/1267003
title: Materials Data on Cs(CO)2 by Materials Project

description: Cs(CO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.62 Å. C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. O is bonded in a distorted single-bond geometry to four equivalent Cs and one C atom.
DOI: 10.17188/1267068
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form distorted corner-sharing SiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.55–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267069
title: Materials Data on K6Ti2O7 by Materials Project

description: K6Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.21 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom.
DOI: 10.17188/1267070
title: Materials Data on BaSbClO2 by Materials Project

description: BaSbO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.76 Å. There are two shorter (3.21 Å) and two longer (3.40 Å) Ba–Cl bond lengths. Sb3+ is bonded to four equivalent O2- atoms to form distorted edge-sharing SbO4 trigonal pyramids. All Sb–O bond lengths are 2.11 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Sb3+ atoms to form distorted OBa2Sb2 tetrahedra that share corners with four equivalent OBa2Sb2 tetrahedra, corners with eight equivalent ClBa4 tetrahedra, and edges with four equivalent OBa2Sb2 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Sb2 tetrahedra, and edges with four equivalent ClBa4 tetrahedra.
DOI: 10.17188/1267071
title: Materials Data on GdZnPO by Materials Project

description: GdZnPO crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to three equivalent P3- and four equivalent O2- atoms. All Gd–P bond lengths are 3.03 Å. There are one shorter (2.30 Å) and three longer (2.35 Å) Gd–O bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.57 Å) Zn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Gd3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
DOI: 10.17188/1267072
title: Materials Data on CaO by Materials Project

description: CaO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing CaO5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.41 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of edge and corner-sharing OCa5 trigonal bipyramids.
DOI: 10.17188/1267073
title: Materials Data on NbCuO3F by Materials Project

description: NbCuO3F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.80–2.34 Å. The Nb–F bond length is 2.15 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. There are one shorter (1.99 Å) and one longer (2.66 Å) Cu–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Cu2+ atom. F1- is bonded in a 2-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms.