cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193847
title: Materials Data on Yb2Fe3O7 by Materials Project

description: Yb2Fe3O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb+2.50+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Yb–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.81–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.80 Å) and three longer (2.02 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to three equivalent Yb+2.50+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb+2.50+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with nine OYb3Fe tetrahedra, corners with four equivalent OFe4 trigonal pyramids, and edges with three equivalent OYb3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with four equivalent OYb3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.
DOI: 10.17188/1193848
title: Materials Data on Ho6WO12 by Materials Project

description: Ho6WO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.72 Å. W6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1193849
title: Materials Data on W3O8 by Materials Project

description: W3O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with three equivalent WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent WO7 pentagonal bipyramids, and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (2.02 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms.
DOI: 10.17188/1193851
title: Materials Data on TmVO4 by Materials Project

description: TmVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.28 Å) and four longer (2.43 Å) Tm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one V5+ atom.
DOI: 10.17188/1193852
title: Materials Data on NiAgO2 by Materials Project

description: AgNiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 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 Ni3+ and one Ag1+ atom to form a mixture of distorted corner and edge-sharing ONi3Ag tetrahedra.
DOI: 10.17188/1193853
title: Materials Data on TiTe2 by Materials Project

description: TiTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiTe2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent Te2- atoms to form edge-sharing TiTe6 octahedra. All Ti–Te bond lengths are 2.78 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1193854
title: Materials Data on Sr3Mn2O7 by Materials Project

description: Sr3Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, 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 MnO6 octahedra. There are four shorter (2.74 Å) and eight longer (2.75 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.75 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193855
title: Materials Data on Co2SiO4 by Materials Project

description: Co2SiO4 is Spinel structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six CoO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is three shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Co2+ and one Si4+ atom.
DOI: 10.17188/1193856
title: Materials Data on Si(NiO2)2 by Materials Project

description: Ni2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four NiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are four shorter (2.09 Å) and two longer (2.13 Å) Ni–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six NiO6 octahedra and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one Si4+ atom.
DOI: 10.17188/1193857
title: Materials Data on La2Ni2O5 by Materials Project

description: La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.
DOI: 10.17188/1193858
title: Materials Data on TiFeO3 by Materials Project

description: FeTiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe2+ atoms to form distorted corner-sharing OTi2Fe2 tetrahedra.
DOI: 10.17188/1193859
title: Materials Data on K2SrV4O12 by Materials Project

description: K2Sr(VO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with eight equivalent VO4 tetrahedra. There are four shorter (2.76 Å) and two longer (2.93 Å) K–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent KO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sr2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent V5+ atoms.
DOI: 10.17188/1193860
title: Materials Data on HoCrO4 by Materials Project

description: HoCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.43 Å) Ho–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one Cr5+ atom.
DOI: 10.17188/1193861
title: Materials Data on CrAsO4 by Materials Project

description: CrAsO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one As5+ atom.
DOI: 10.17188/1193862
title: Materials Data on Ba2SrWO6 by Materials Project

description: Ba2SrWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.17 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Sr–O bond lengths are 2.46 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All W–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one W6+ atom.
DOI: 10.17188/1193863
title: Materials Data on CoO by Materials Project

description: CoO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.14 Å. O2- is bonded to six equivalent Co2+ atoms to form a mixture of edge and corner-sharing OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193864
title: Materials Data on Pr5Ge4 by Materials Project

description: Pr5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.00–3.27 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.10–3.82 Å. In the third Pr site, Pr is bonded to six Ge atoms to form corner-sharing PrGe6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Pr–Ge bond distances ranging from 3.12–3.32 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Ge atom.
DOI: 10.17188/1193865
title: Materials Data on Na2Mn3O7 by Materials Project

description: Na2Mn3O7 is Ilmenite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.38 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.77 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.04 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing ONa2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn4+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with six ONaMn3 trigonal pyramids, edges with two equivalent ONa2Mn2 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mn4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn4+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with two equivalent ONa2Mn2 tetrahedra, corners with three equivalent ONaMn3 trigonal pyramids, and edges with three ONaMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and two Mn4+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three equivalent ONa2Mn2 tetrahedra, corners with three equivalent ONaMn3 trigonal pyramids, and edges with two equivalent ONaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mn4+ atoms.
DOI: 10.17188/1193866
title: Materials Data on MnMoO4 by Materials Project

description: MnMoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Mn2+ atoms. In the third O2- site, O2- is bonded to one Mo6+ and three Mn2+ atoms to form distorted edge-sharing OMn3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom.
DOI: 10.17188/1193867
title: Materials Data on TiMnO3 by Materials Project

description: MnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (2.14 Å) and three longer (2.30 Å) Mn–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1193868
title: Materials Data on NaVO3 by Materials Project

description: NaVO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with five NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent VO4 tetrahedra, edges with three equivalent NaO6 octahedra, and edges with two equivalent VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five NaO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom.