cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277350
title: Materials Data on Ba2Tl2CuO6 by Materials Project

description: Tl2Ba2CuO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. Cu2+ is bonded in a square co-planar geometry to six O2- atoms. There are four shorter (1.96 Å) and two longer (2.80 Å) Cu–O bond lengths. Tl3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TlO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.04–2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Tl3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1277351
title: Materials Data on Be2Ag by Materials Project

description: Be2Ag is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Be is bonded to six equivalent Be and six equivalent Ag atoms to form a mixture of corner, edge, and face-sharing BeBe6Ag6 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Ag bond lengths are 2.66 Å. Ag is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ag atoms. All Ag–Ag bond lengths are 2.78 Å.
DOI: 10.17188/1277352
title: Materials Data on Be3Al2(SiO3)6 by Materials Project

description: Be3Al2Si6O18 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.66 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent BeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.61 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1277353
title: Materials Data on Li16Nb2N8O by Materials Project

description: Li16Nb2N8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent NbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.31 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent NbN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.22 Å. The Li–O bond length is 1.99 Å. In the third Li1+ site, Li1+ is bonded to three N3- and one O2- atom to form distorted LiN3O tetrahedra that share a cornercorner with one NbN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.22 Å. The Li–O bond length is 2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent NbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Nb5+ atom. O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.
DOI: 10.17188/1277354
title: Materials Data on SrSi2(BO4)2 by Materials Project

description: SrB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.65 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one B3+, and one Si4+ atom.
DOI: 10.17188/1277355
title: Materials Data on PdO by Materials Project

description: PdO is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pd–O bond lengths are 2.44 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Pd2+ atoms.
DOI: 10.17188/1277356
title: Materials Data on HC2 by Materials Project

description: C2H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two coronene molecules. there are twelve inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the second C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. All C–C bond lengths are 1.43 Å. In the third C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the fourth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the fifth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–C bond length is 1.42 Å. The C–H bond length is 1.09 Å. In the seventh C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. The C–C bond length is 1.42 Å. In the ninth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the tenth C+0.50- site, C+0.50- is bonded in a trigonal planar geometry to three C+0.50- atoms. Both C–C bond lengths are 1.43 Å. In the eleventh C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. In the twelfth C+0.50- site, C+0.50- is bonded in a distorted single-bond geometry to one C+0.50- and one H1+ atom. The C–H bond length is 1.09 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.50- atom.
DOI: 10.17188/1277357
title: Materials Data on TiNi by Materials Project

description: NiTi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ni atoms. There are six shorter (2.56 Å) and two longer (2.78 Å) Ti–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1277358
title: Materials Data on Rb2TeH6SeO10 by Materials Project

description: Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.44 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1277359
title: Materials Data on ZnCoPHO5 (SG:2) 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: 10.17188/1277360
title: Materials Data on KFe3H6(SO7)2 by Materials Project

description: KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of nine hydrogen molecules and one KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Fe–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom.
DOI: 10.17188/1277362
title: Materials Data on Na2Mo(H2O3)2 (SG:61) 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: 10.17188/1277363
title: Materials Data on CaCu3(RuO3)4 by Materials Project

description: CaCu3Ru4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent RuO6 octahedra. All Ca–O bond lengths are 2.64 Å. Ru+4.75+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 2.01 Å. Cu1+ 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 in a 4-coordinate geometry to one Ca2+, two equivalent Ru+4.75+, and one Cu1+ atom.
DOI: 10.17188/1277364
title: Materials Data on GaAs by Materials Project

description: GaAs crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ga3+ is bonded in a distorted see-saw-like geometry to four equivalent As3- atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Ga–As bond lengths. As3- is bonded in a distorted see-saw-like geometry to four equivalent Ga3+ atoms.
DOI: 10.17188/1277365
title: Materials Data on Li2Fe3(P2O7)2 (SG:14) 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: 10.17188/1277366
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ and two equivalent N3- atoms. There are one shorter (2.57 Å) and one longer (3.15 Å) N–N bond lengths. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ and one N3- atom. The N–N bond length is 2.83 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to nine N3- atoms.
DOI: 10.17188/1277367
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent PO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is four shorter (1.83 Å) and two longer (2.01 Å) Al–O bond length. P5+ is bonded to six O2- atoms to form PO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent PO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.68 Å) and four longer (1.77 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent P5+ atoms.
DOI: 10.17188/1277368
title: Materials Data on Sr5Mn5O13 (SG:83) 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: 10.17188/1277369
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent SiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.49 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with three equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Si–O bond distances ranging from 1.72–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OMg3Si2 square pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Mg2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1277370
title: Materials Data on ZnH14C2(N2Cl)4 by Materials Project

description: ZnCl4(CN4H7)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aminoguanidinium molecules and four ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.27–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1277371
title: Materials Data on Fe2CuS3 by Materials Project

description: CuFe2S3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two CuFe2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Fe–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded to two equivalent Fe+2.50+ and two Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.
DOI: 10.17188/1277372
title: Materials Data on SrCrO4 (SG:14) 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: 10.17188/1277373
title: Materials Data on Nb2O5 by Materials Project

description: Nb2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Nb–O bond distances ranging from 1.82–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.