cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272357
title: Materials Data on Cs2Na3TlO4 by Materials Project

description: Cs2Na3TlO4 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 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with three NaO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Na1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+, three Na1+, and one Tl3+ atom.
DOI: 10.17188/1272368
title: Materials Data on AgCSN by Materials Project

description: AgSCN crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to one N3- and three equivalent S2- atoms. The Ag–N bond length is 2.20 Å. There are two shorter (2.60 Å) and one longer (2.80 Å) Ag–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C4+ atom. S2- is bonded to three equivalent Ag1+ and one C4+ atom to form distorted corner-sharing SAg3C trigonal pyramids.
DOI: 10.17188/1272369
title: Materials Data on CsPPbS4 by Materials Project

description: CsPbPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.83 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.56 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1272370
title: Materials Data on CsU2O6 by Materials Project

description: CsU2O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.28–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six UO6 octahedra and corners with six equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.11 Å) and three longer (3.16 Å) Cs–O bond lengths. There are four inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All U–O bond lengths are 2.12 Å. In the second U+5.50+ site, U+5.50+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO6 octahedra, corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of U–O bond distances ranging from 1.94–2.47 Å. In the third U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CsO6 octahedra, corners with four UO6 octahedra, and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–71°. There are a spread of U–O bond distances ranging from 2.00–2.30 Å. In the fourth U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of U–O bond distances ranging from 1.99–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two U+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two U+5.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and two equivalent U+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two U+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent U+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two U+5.50+ atoms.
DOI: 10.17188/1272371
title: Materials Data on KMo(PO4)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: 10.17188/1272372
title: Materials Data on K3SbTe3 by Materials Project

description: K3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are three shorter (3.72 Å) and three longer (3.89 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.54 Å) and three longer (3.71 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.55 Å) and three longer (3.69 Å) K–Te bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.83 Å. Te2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing TeK6Sb pentagonal bipyramids.
DOI: 10.17188/1272373
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Al3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.83 Å. P5+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All P–O bond lengths are 2.17 Å. O2- is bonded in a 1-coordinate geometry to one Al3+, one P5+, and one O2- atom. The O–O bond length is 1.46 Å.
DOI: 10.17188/1272374
title: Materials Data on Mn(NO3)2 (SG:205) 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: 10.17188/1272375
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sn4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.04–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OSn4 tetrahedra.
DOI: 10.17188/1272376
title: Materials Data on P2O5 by Materials Project

description: P2O5 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six phosphoric anhydride molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.62 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1272377
title: Materials Data on K2SO4 by Materials Project

description: K2SO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.61 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.43 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form edge-sharing KO12 cuboctahedra. There are six shorter (2.80 Å) and six longer (3.20 Å) K–O bond lengths. S6+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.46 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two equivalent O2- atoms. Both O–O bond lengths are 2.19 Å.
DOI: 10.17188/1272378
title: Materials Data on MnAs2S2(OF3)4 (SG:43) 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: 10.17188/1272379
title: Materials Data on Ag3N5O6 by Materials Project

description: Ag3N5O6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one N+1.80+ and four O2- atoms. The Ag–N bond length is 2.29 Å. There are two shorter (2.66 Å) and two longer (2.71 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.66 Å. There are four inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a linear geometry to two N+1.80+ atoms. Both N–N bond lengths are 1.19 Å. In the second N+1.80+ site, N+1.80+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to one Ag1+ and one N+1.80+ atom. In the fourth N+1.80+ site, N+1.80+ is bonded in a distorted single-bond geometry to one N+1.80+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+1.80+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+1.80+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+1.80+ atom.
DOI: 10.17188/1272380
title: Materials Data on Pr(FeSi)2 by Materials Project

description: PrFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.17 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.79 Å.
DOI: 10.17188/1272381
title: Materials Data on Eu2(MoO4)3 by Materials Project

description: Eu2(MoO4)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 2.42–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom.
DOI: 10.17188/1272382
title: Materials Data on Na3V(SO4)3 (SG:148) 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: 10.17188/1272383
title: Materials Data on CsGaS3 by Materials Project

description: CsGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine S+1.33- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.05 Å. Ga3+ is bonded to four S+1.33- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the second S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Ga3+ atom. In the third S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1272384
title: Materials Data on Ca2YAs(WO6)2 (SG:88) 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: 10.17188/1272386
title: Materials Data on Tb2SrFe2O7 (SG:136) 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: 10.17188/1272387
title: Materials Data on Ba7B4S13 by Materials Project

description: Ba7B4S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five 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 3.27–3.44 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 3.13–3.44 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.34 Å. In the fourth 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 3.15–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.86 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.81–1.85 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to five Ba2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom.
DOI: 10.17188/1272388
title: Materials Data on K(RuO2)4 by Materials Project

description: KRu4O8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.96 Å. Ru+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.95–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ru+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three equivalent Ru+3.75+ atoms.
DOI: 10.17188/1272389
title: Materials Data on GdBi2BrO4 by Materials Project

description: GdBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.43 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.53 Å. O2- is bonded to two equivalent Gd3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OGd2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1272390
title: Materials Data on Cs4CO4 by Materials Project

description: Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.
DOI: 10.17188/1272391
title: Materials Data on CsNb2BiO7 by Materials Project

description: CsBiNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.30 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.45 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms.