cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264667
title: Materials Data on Yb3S4 by Materials Project

description: Yb3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.18 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 22–85°. There are a spread of Yb–S bond distances ranging from 2.68–3.24 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 41–85°. There are a spread of Yb–S bond distances ranging from 2.69–3.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with six equivalent SYb5 square pyramids, corners with three equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–83°. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with two equivalent SYb5 square pyramids, corners with seven equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with three equivalent SYb5 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–83°. In the third S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 square pyramids that share corners with eight SYb5S octahedra, a cornercorner with one SYb5 trigonal bipyramid, edges with five SYb5S octahedra, edges with four equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–58°. In the fourth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with ten SYb5S octahedra, a cornercorner with one SYb5 square pyramid, corners with two equivalent SYb5 trigonal bipyramids, edges with three SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–82°.
DOI: 10.17188/1264669
title: Materials Data on Eu2(WO4)3 by Materials Project

description: Eu2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.52 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.84 Å) W–O bond length. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one W6+ atom.
DOI: 10.17188/1264670
title: Materials Data on CsPr(SO4)2 by Materials Project

description: CsPr(SO4)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.68 Å. Pr3+ is bonded to eight O2- atoms to form distorted PrO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra and edges with two equivalent SO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.50–2.56 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PrO8 hexagonal bipyramids and an edgeedge with one PrO8 hexagonal bipyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Pr3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one S6+ atom.
DOI: 10.15784/601429
title: Continuous-flow measurements of the complete water isotope ratios (D/H, 17O/16O, 18O/16) from the South Pole ice core

description: This data set provides high-precision, continuous-flow measurements for the the oxygen isotopes (17O/16O, 18O/16O) and hydrogen isotopes (D/H) of water from the 1751-m South Pole ice core. This data set should be considered the definitive data set, superceding the previous submissions (doi:10.15784/601239 and doi:10.15784/601396). These were been generated under a collaborative effort by the University of Washington Isolab (NSF Award#1443105) and the University of Colorado INSTAAR Isotope Lab (NSF Award# 1443328). This data set contains high-resolution stable isotope data (dD, d18O, and d17O) for the South Pole Ice core. Drilling was initiated in 2014 and completed in 2016, and subsequent analyses on the ice were performed at the Institute of Arctic and Alpine Research, University of Colorado using Continuous Flow Analysis (CFA) as described in Steig et al. (2021). Entire meters of core are slowly melted and resulting water is converted to vapor for analysis with two cavity ring down spectrometers (CRDS), a Picarro L-2130 for dD and d18O, and a Picarro L-2140 for d17O. Each meter of ice takes approximately 40 minutes to melt, and data are generated nominally at 1Hz, resulting in approximately 2,400 data points per meter. Each data point is ascribed to a specific depth using a depth-assignment algorithm that accounts for mixing within the system. Additional details about the data processing are given in the paper (Steig et al., 2021) and in the readme files for the previous data set submission (doi: 10.15784/601239). Five types of files are included. A) d17O, d18O, and dD from the L2140-i at 0.5 cm resolution. B) d18O, and dD from the L2130-i at 0.5 cm resolution, as well as d17O-equivalent, recalculated from the combination of L2140-i d17O and d18O data and L2130-i d18O data. The SP19 age scale is also included in this file. C) d17O, d18O, and dD data averaged to 100-year resolution, from data set (B). D) Raw data from both instruments, archived as netcdf files. Depth information is included with the L2130-i files, but not the L2140-i files. The data in both sets of files can be synchronized to the time-of-measurement ("epoch"). Data set (B) should be considered the definitive South Pole water isotope data set.
DOI: 10.17188/1264672
title: Materials Data on SrIn2O4 by Materials Project

description: SrIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of In–O bond distances ranging from 2.18–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OSr2In3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OSr2In3 trigonal bipyramids.
DOI: 10.17188/1264673
title: Materials Data on Ba2SnS4 by Materials Project

description: SnBa2S4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.39 Å. In the fourth Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share corners with four SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.34 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent BaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS6 pentagonal pyramid and an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with two equivalent SBa3Sn tetrahedra, corners with two equivalent SBa4Sn trigonal bipyramids, an edgeedge with one SBa3Sn tetrahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. In the second S2- site, S2- is bonded to four Ba2+ and one Sn4+ atom to form distorted SBa4Sn trigonal bipyramids that share a cornercorner with one SBa3Sn tetrahedra, corners with two equivalent SBa4Sn trigonal bipyramids, an edgeedge with one SBa3Sn tetrahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded to three Ba2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa3Sn tetrahedra. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom.
DOI: 10.17188/1264674
title: Materials Data on CsV2O5 by Materials Project

description: CsV2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three equivalent VO4 tetrahedra, corners with three equivalent VO5 trigonal bipyramids, and edges with six equivalent CsO6 pentagonal pyramids. There are a spread of Cs–O bond distances ranging from 3.14–3.34 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent CsO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.03 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CsO6 pentagonal pyramids and corners with four equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms.
DOI: 10.17188/1264675
title: Materials Data on Ba3YIr2O9 by Materials Project

description: Ba3YIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3YO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in an L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3YO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Y3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1264676
title: Materials Data on Ba3SmIr2O9 by Materials Project

description: Ba3SmIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two Ir2O3 clusters and one Ba3SmO6 framework. In each Ir2O3 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted L-shaped geometry to two equivalent Ir+4.50+ atoms. In the Ba3SmO6 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.38 Å. Sm3+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sm3+ atom.
DOI: 10.17188/1264730
title: Materials Data on Cs2DyCl5 by Materials Project

description: Cs2DyCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.98 Å. Dy3+ is bonded to six Cl1- atoms to form corner-sharing DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–Cl bond distances ranging from 2.58–2.77 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Dy3+ atom.
DOI: 10.17188/1264732
title: Materials Data on TiAlCo2 by Materials Project

description: Co2TiAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ti–Co bond lengths are 2.53 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Co–Al bond lengths are 2.53 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1264734
title: Materials Data on V3As2 by Materials Project

description: V3As2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to five As3- atoms to form distorted VAs5 square pyramids that share corners with four equivalent VAs6 octahedra, corners with eight VAs5 square pyramids, an edgeedge with one VAs6 octahedra, edges with six VAs5 square pyramids, and a faceface with one VAs6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of V–As bond distances ranging from 2.44–2.55 Å. In the second V2+ site, V2+ is bonded to five As3- atoms to form VAs5 square pyramids that share corners with two equivalent VAs6 octahedra, corners with eight VAs5 square pyramids, edges with two equivalent VAs6 octahedra, and edges with six VAs5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–As bond distances ranging from 2.48–2.55 Å. In the third V2+ site, V2+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with twelve VAs5 square pyramids, edges with two equivalent VAs6 octahedra, edges with six VAs5 square pyramids, and faces with two equivalent VAs5 square pyramids. There are two shorter (2.47 Å) and four longer (2.64 Å) V–As bond lengths. In the fourth V2+ site, V2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All V–As bond lengths are 2.55 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All V–As bond lengths are 2.72 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven V2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight V2+ atoms.
DOI: 10.17188/1264735
title: Materials Data on Fe7Se8 by Materials Project

description: Fe7Se8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–Se bond distances ranging from 2.49–2.60 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–Se bond distances ranging from 2.43–2.58 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–Se bond distances ranging from 2.44–2.61 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.36–2.54 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–Se bond distances ranging from 2.42–2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.
DOI: 10.17188/1264736
title: Materials Data on Cs2S by Materials Project

description: Cs2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are one shorter (3.51 Å) and two longer (3.68 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.47–3.56 Å. S2- is bonded in a 9-coordinate geometry to seven Cs1+ atoms.
DOI: 10.17188/1264738
title: Materials Data on Na2Nb4O11 by Materials Project

description: Na2Nb4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.76 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two NbO7 pentagonal bipyramids, and edges with four NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.46 Å. In the second Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, and edges with four equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.99–2.45 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms.