cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692879
title: Materials Data on Cs4Tl2O by Materials Project

description: Cs4Tl2O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in an L-shaped geometry to two equivalent Tl and two O atoms. Both Cs–Tl bond lengths are 4.61 Å. There are one shorter (2.81 Å) and one longer (2.93 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five equivalent Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.24–4.35 Å. The Cs–O bond length is 2.86 Å. Tl is bonded in a 11-coordinate geometry to seven Cs and four equivalent Tl atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Tl–Tl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six equivalent Cs atoms to form face-sharing OCs6 octahedra.
DOI: 10.5281/zenodo.1493425
title: A Meta-Analysis on the Reliability of Comparative Judgement_supplementary files

description: This is the supplementary material with the article "A Meta-Analysis on the Reliability of Comparative Judgement", and "Chapter 3 Scale Separation Reliability: What does it mean in the context of Comparative Judgment?" of the dissertation "Beyond a Mere Rank Order: The Method, the Reliability and the Efficiency of Comparative Judgment" by San Verhavert (University of Antwerp) The newest open acces version of this record is available through doi.org/10.5281/zenodo.2586084
DOI: 10.17188/1692880
title: Materials Data on Mg4SnN4 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: 10.17188/1692881
title: Materials Data on YbV4O8 by Materials Project

description: YbV4O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Yb2+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, edges with four VO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.24–2.52 Å. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with five VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.37 Å. In the second V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with eight VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.86–2.41 Å. In the third V+3.50+ site, V+3.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra, corners with five VO5 trigonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.90–2.22 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with five VO5 trigonal bipyramids, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.74–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb2+ and two V+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb2+ and two V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Yb2+ and three V+3.50+ atoms to form distorted corner-sharing OYbV3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb2+ and two V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb2+ and two V+3.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms.
DOI: 10.17188/1692882
title: Materials Data on MnCoSb by Materials Project

description: CoMnSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 11-coordinate geometry to four Co1+ and six Sb3- atoms. There are one shorter (2.47 Å) and three longer (2.49 Å) Mn–Co bond lengths. There are three shorter (2.90 Å) and three longer (3.04 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Sb3- atoms to form distorted MnSb6 octahedra that share corners with three equivalent CoSb4 tetrahedra and edges with six equivalent MnSb6 octahedra. There are three shorter (2.81 Å) and three longer (2.89 Å) Mn–Sb bond lengths. There are three inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.55 Å. In the second Co1+ site, Co1+ is bonded to four equivalent Sb3- atoms to form distorted CoSb4 tetrahedra that share corners with twelve equivalent MnSb6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Co–Sb bond lengths are 2.70 Å. In the third Co1+ site, Co1+ is bonded in a 8-coordinate geometry to two equivalent Mn2+ and four Sb3- atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Co–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+ and four Co1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+ and four Co1+ atoms.
DOI: 10.17188/1692883
title: Materials Data on LaNbO2 by Materials Project

description: LaNbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La2+ is bonded to six equivalent O2- atoms to form edge-sharing LaO6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) La–O bond lengths. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Nb–O bond lengths. O2- is bonded to three equivalent La2+ and two equivalent Nb2+ atoms to form a mixture of distorted corner and edge-sharing OLa3Nb2 trigonal bipyramids.
DOI: 10.17188/1692884
title: Materials Data on LiH4(NO2)3 by Materials Project

description: (LiH4(NO3)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four LiH4(NO3)2 clusters. In each LiH4(NO3)2 cluster, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.06 Å) Li–O bond lengths. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.
DOI: 10.17188/1692885
title: Materials Data on La2NiO4 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: 10.17188/1692886
title: Materials Data on La2MgFeO6 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: 10.17188/1692887
title: Materials Data on NaCa2Rh by Materials Project

description: NaCa2Rh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Rh atoms. All Na–Ca bond lengths are 3.18 Å. All Na–Rh bond lengths are 3.67 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Rh atoms. All Ca–Rh bond lengths are 3.18 Å. Rh is bonded in a body-centered cubic geometry to six equivalent Na and eight equivalent Ca atoms.
DOI: 10.17188/1692890
title: Materials Data on B(HO)2 by Materials Project

description: B(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boronic acid molecules.
DOI: 10.17188/1692891
title: Materials Data on BaFeCuF7 by Materials Project

description: BaFeCuF7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent FeF6 octahedra, corners with four equivalent CuF6 octahedra, edges with four equivalent BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent CuF6 octahedra, and faces with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ba–F bond distances ranging from 2.71–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent CuF6 octahedra, corners with four equivalent FeF6 octahedra, edges with four equivalent BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent CuF6 octahedra, and faces with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ba–F bond distances ranging from 2.74–3.18 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one FeF6 octahedra, corners with two equivalent CuF6 octahedra, edges with two BaF12 cuboctahedra, an edgeedge with one CuF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–F bond distances ranging from 1.90–2.01 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one CuF6 octahedra, corners with two equivalent FeF6 octahedra, edges with two BaF12 cuboctahedra, an edgeedge with one FeF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cu–F bond distances ranging from 1.87–2.25 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Fe3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Ba2+, one Fe3+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Fe3+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Cu2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1692892
title: Materials Data on Na2NiPCO7 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: 10.17188/1692893
title: Materials Data on Mn4Te3Se by Materials Project

description: Mn4Te3Se is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing MnTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Mn–Te bond lengths are 2.86 Å. All Mn–Se bond lengths are 2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with twelve MnTe3Se3 octahedra, edges with six equivalent MnTe6 octahedra, and faces with two MnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–Te bond lengths are 2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. Se2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1692894
title: Materials Data on Li9Mn7Cr12O48 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: 10.17188/1692895
title: Materials Data on TbErIn2 by Materials Project

description: ErTbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.25 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.25 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.
DOI: 10.17188/1692896
title: Materials Data on Li6NiO4 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: 10.17188/1692897
title: Materials Data on ThTc3 by Materials Project

description: ThTc3 is alpha bismuth trifluoride structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a distorted body-centered cubic geometry to fourteen Tc+1.33- atoms. There are a spread of Th–Tc bond distances ranging from 2.86–3.32 Å. There are two inequivalent Tc+1.33- sites. In the first Tc+1.33- site, Tc+1.33- is bonded to four equivalent Th4+ and four equivalent Tc+1.33- atoms to form a mixture of distorted edge, corner, and face-sharing TcTh4Tc4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) Tc–Tc bond lengths. In the second Tc+1.33- site, Tc+1.33- is bonded in a 8-coordinate geometry to six equivalent Th4+ and eight equivalent Tc+1.33- atoms.
DOI: 10.17188/1692898
title: Materials Data on Cs2MnSO4F3 by Materials Project

description: Cs2MnSO4F3 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 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.71 Å. There are a spread of Cs–F bond distances ranging from 3.01–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. There are a spread of Cs–F bond distances ranging from 3.09–3.25 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.88 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.87 Å) and two longer (1.96 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Mn3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn3+ atoms.
DOI: 10.17188/1692899
title: Materials Data on Tl2SO3 by Materials Project

description: Tl2SO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.37 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S4+ atom.
DOI: 10.17188/1692900
title: Materials Data on PmHo3 by Materials Project

description: Ho3Pm crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with twelve equivalent HoPm4Ho8 cuboctahedra, edges with eight equivalent PmHo12 cuboctahedra, edges with sixteen HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with fourteen HoPm4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.56 Å. All Ho–Pm bond lengths are 3.56 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Pm atoms to form HoPm4Ho8 cuboctahedra that share corners with four equivalent HoPm4Ho8 cuboctahedra, corners with eight equivalent PmHo12 cuboctahedra, edges with twenty-four HoPm4Ho8 cuboctahedra, faces with six equivalent PmHo12 cuboctahedra, and faces with twelve HoPm4Ho8 cuboctahedra. All Ho–Pm bond lengths are 3.56 Å. Pm is bonded to twelve Ho atoms to form PmHo12 cuboctahedra that share corners with four equivalent PmHo12 cuboctahedra, corners with eight equivalent HoPm4Ho8 cuboctahedra, edges with eight equivalent PmHo12 cuboctahedra, edges with sixteen equivalent HoPm4Ho8 cuboctahedra, faces with four equivalent PmHo12 cuboctahedra, and faces with fourteen HoPm4Ho8 cuboctahedra.
DOI: 10.17188/1692901
title: Materials Data on Sc(CoGe)6 by Materials Project

description: Sc(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Co and eight Ge atoms to form distorted face-sharing ScCo12Ge8 hexagonal bipyramids. All Sc–Co bond lengths are 3.18 Å. There are two shorter (2.65 Å) and six longer (2.91 Å) Sc–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent Sc, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.52 Å. There are four shorter (2.43 Å) and two longer (2.62 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Sc, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1692902
title: Materials Data on MgInSe3 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: 10.17188/1692903
title: Materials Data on Ba4Ta2O9 by Materials Project

description: Ba4Ta2O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.73 Å) and three longer (2.79 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Ba–O bond lengths are 2.67 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent BaO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.91 Å) and three longer (2.17 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom.