cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201733
title: Materials Data on Nb3Au by Materials Project

description: Nb3Au crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Au atoms. Both Nb–Nb bond lengths are 2.63 Å. All Nb–Au bond lengths are 2.94 Å. Au is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing AuNb12 cuboctahedra.
DOI: 10.17188/1201734
title: Materials Data on K2Zr2O5 by Materials Project

description: K2Zr2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.29 Å. Zr4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Zr–O bond distances ranging from 2.05–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and three equivalent Zr4+ atoms.
DOI: 10.17188/1201735
title: Materials Data on VPCl9 by Materials Project

description: VCl5PCl4 crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules and four pentachlorovanadium molecules.
DOI: 10.17188/1201736
title: Materials Data on K3TlF6 by Materials Project

description: K3TlF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.26 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six TlF6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All K–F bond lengths are 2.61 Å. In the fourth K1+ site, K1+ is bonded in a square co-planar geometry to four F1- atoms. All K–F bond lengths are 2.65 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Tl–F bond lengths are 2.21 Å. In the second Tl3+ site, Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tl–F bond lengths are 2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one Tl3+ atom.
DOI: 10.17188/1201737
title: Materials Data on K3InF6 by Materials Project

description: K3InF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are three shorter (2.60 Å) and three longer (2.61 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All In–F bond lengths are 2.12 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.
DOI: 10.17188/1201738
title: Materials Data on Te2AuI by Materials Project

description: AuTe2I crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Au5+ is bonded in a distorted square co-planar geometry to four equivalent Te2- and two equivalent I1- atoms. All Au–Te bond lengths are 2.74 Å. Both Au–I bond lengths are 3.44 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Au5+ and four equivalent I1- atoms. There are two shorter (3.76 Å) and two longer (3.99 Å) Te–I bond lengths. I1- is bonded in a 12-coordinate geometry to two equivalent Au5+ and eight equivalent Te2- atoms.
DOI: 10.17188/1201753
title: Materials Data on Cd4As2I3 by Materials Project

description: Cd4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–As bond lengths. There are a spread of Cd–I bond distances ranging from 3.06–3.82 Å. In the second Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Cd–As bond length is 2.61 Å. All Cd–I bond lengths are 2.97 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.46 Å. I1- is bonded in a 3-coordinate geometry to five Cd2+ atoms.
DOI: 10.17188/1201755
title: Materials Data on PI3 by Materials Project

description: PI3 is Upper Bainite structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two phosphorus triiodide molecules. P3+ is bonded in a trigonal non-coplanar geometry to three equivalent I1- atoms. All P–I bond lengths are 2.49 Å. I1- is bonded in a single-bond geometry to one P3+ atom.
DOI: 10.17188/1201756
title: Materials Data on Tl4S3 by Materials Project

description: Tl4S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl+1.50+ sites. In the first Tl+1.50+ site, Tl+1.50+ is bonded to four S2- atoms to form TlS4 tetrahedra that share corners with two equivalent TlS4 tetrahedra, corners with five equivalent TlS5 trigonal bipyramids, and an edgeedge with one TlS5 trigonal bipyramid. There are a spread of Tl–S bond distances ranging from 2.53–2.62 Å. In the second Tl+1.50+ site, Tl+1.50+ is bonded to five S2- atoms to form TlS5 trigonal bipyramids that share corners with five equivalent TlS4 tetrahedra, an edgeedge with one TlS4 tetrahedra, and edges with two equivalent TlS5 trigonal bipyramids. There are a spread of Tl–S bond distances ranging from 3.01–3.31 Å. In the third Tl+1.50+ site, Tl+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.40 Å. In the fourth Tl+1.50+ site, Tl+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tl+1.50+ atoms. In the second S2- site, S2- is bonded to six Tl+1.50+ atoms to form a mixture of distorted edge and corner-sharing STl6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third S2- site, S2- is bonded to six Tl+1.50+ atoms to form distorted edge-sharing STl6 octahedra.
DOI: 10.17188/1201757
title: Materials Data on Si(PbSe2)2 by Materials Project

description: SiPb2Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom.
DOI: 10.17188/1201758
title: Materials Data on P2Pd15 by Materials Project

description: Pd15P2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two Pd and one P atom. There are one shorter (2.69 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.29 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three Pd and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.76–2.99 Å. The Pd–P bond length is 2.28 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to ten Pd atoms. The Pd–Pd bond length is 2.76 Å. In the fourth Pd site, Pd is bonded in a cuboctahedral geometry to twelve Pd atoms. P is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1201759
title: Materials Data on Ca(IO3)2 by Materials Project

description: Ca(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1201760
title: Materials Data on UBrO2 by Materials Project

description: UO2Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UO2Br sheets oriented in the (0, 1, 0) direction. U5+ is bonded to five O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing UBr2O5 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.31 Å. Both U–Br bond lengths are 2.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U5+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.
DOI: 10.17188/1201762
title: Materials Data on Na2TeO4 by Materials Project

description: Na2TeO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.70 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 2.26–2.59 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te6+ atom. In the second O2- site, O2- is bonded to two Na1+ and two equivalent Te6+ atoms to form a mixture of distorted edge and corner-sharing ONa2Te2 trigonal pyramids.
DOI: 10.17188/1201764
title: Materials Data on La2ReO5 by Materials Project

description: La2ReO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.60 Å. Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with sixteen equivalent OLa3Re tetrahedra and edges with six OLa4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent La3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OLa3Re tetrahedra.
DOI: 10.17188/1201765
title: Materials Data on Hf2Fe by Materials Project

description: Hf2Fe crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Fe atoms. All Hf–Fe bond lengths are 2.65 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Fe atoms. There are two shorter (2.73 Å) and two longer (3.06 Å) Hf–Fe bond lengths. Fe is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1201768
title: Materials Data on As4S3 by Materials Project

description: As4S3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraarsenic trisulfide molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.24 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms.
DOI: 10.17188/1201769
title: Materials Data on CaClF by Materials Project

description: CaClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (2.98 Å) and one longer (3.12 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.38 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1201770
title: Materials Data on CuTe2O5 by Materials Project

description: CuTe2O5 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.39 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.
DOI: 10.17188/1201771
title: Materials Data on K2AgBi by Materials Project

description: K2AgBi crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to four equivalent Ag and four equivalent Bi atoms. There are a spread of K–Ag bond distances ranging from 3.86–4.10 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.81 Å. Ag is bonded to eight equivalent K, two equivalent Ag, and two equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing AgK8Ag2Bi2 cuboctahedra. Both Ag–Ag bond lengths are 3.24 Å. Both Ag–Bi bond lengths are 2.82 Å. Bi is bonded in a 10-coordinate geometry to eight equivalent K and two equivalent Ag atoms.
DOI: 10.17188/1201772
title: Materials Data on SiTe2 by Materials Project

description: SiTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SiTe2 sheet oriented in the (0, 0, 1) direction. Si4+ is bonded to six equivalent Te2- atoms to form edge-sharing SiTe6 octahedra. All Si–Te bond lengths are 2.73 Å. Te2- is bonded in a distorted T-shaped geometry to three equivalent Si4+ atoms.
DOI: 10.17188/1201773
title: Materials Data on TlPbI3 by Materials Project

description: TlPbI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–4.05 Å. Pb2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing PbI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (3.25 Å) and four longer (3.27 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Tl1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ITl2Pb2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1201775
title: Materials Data on Ta2SnO7 by Materials Project

description: Ta2SnO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.22 Å. Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.94–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Sn4+ atoms to form a mixture of corner and edge-sharing OTa2Sn2 tetrahedra.
DOI: 10.17188/1201776
title: Materials Data on Ag3AuS2 by Materials Project

description: Ag3AuS2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Au1+ is bonded in a 2-coordinate geometry to six equivalent Ag1+ and two S2- atoms. There are three shorter (3.08 Å) and three longer (3.12 Å) Au–Ag bond lengths. Both Au–S bond lengths are 2.37 Å. Ag1+ is bonded in a 2-coordinate geometry to two equivalent Au1+, four equivalent Ag1+, and four S2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.10 Å. There are a spread of Ag–S bond distances ranging from 2.66–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Au1+ and six equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Au1+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1201777
title: Materials Data on CsNbO3 by Materials Project

description: CsNbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms.