cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1475727
title: Materials Data on KVO3 by Materials Project

description: KVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All K–O bond lengths are 2.72 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent V5+ atoms.
DOI: 10.17188/1475731
title: Materials Data on Eu2Ag2O5 by Materials Project

description: Eu2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.24–2.51 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.13 Å) and four longer (2.16 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ag–O bond distances ranging from 2.20–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Eu3+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two Ag2+ atoms to form distorted corner-sharing OEu2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Ag2+ atoms to form corner-sharing OEu2Ag2 tetrahedra.
DOI: 10.17188/1475734
title: Materials Data on EuFeO3 by Materials Project

description: EuFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Eu–O bond lengths are 2.73 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1475735
title: Materials Data on SmFeO3 by Materials Project

description: SmFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sm–O bond lengths are 2.76 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1475736
title: Materials Data on SrCa3Mn4O12 by Materials Project

description: SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.65 Å) and eight longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1475737
title: Materials Data on Mg2Fe2O5 by Materials Project

description: Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Fe3+ atoms to form distorted corner-sharing OMg2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form corner-sharing OMg2Fe2 tetrahedra.
DOI: 10.17188/1475740
title: Materials Data on Ba7Sr(CuO3)8 by Materials Project

description: Ba7Sr(CuO3)8 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.89 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.83 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ba–O bond lengths are 2.83 Å. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sr–O bond lengths are 2.77 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty-two OBa4Cu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1475742
title: Materials Data on Ba2Cu2O5 by Materials Project

description: Ba2Cu2O5 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 in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.27 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 2.01–2.46 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Cu–O bond distances ranging from 1.83–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four Ba2+ and two Cu3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1475745
title: Materials Data on Rb2Cr2O5 by Materials Project

description: Rb2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.40 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.96 Å. In the second Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.66–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Cr4+ atoms.
DOI: 10.17188/1475747
title: Materials Data on SmMnO3 by Materials Project

description: SmMnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sm–O bond lengths are 2.75 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1475750
title: Materials Data on Eu2Co2O5 by Materials Project

description: Eu2Co2O5 crystallizes in the orthorhombic Ima2 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 2.32–2.89 Å. 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 four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.95–2.17 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Co2+ atoms to form corner-sharing OEu2Co2 tetrahedra.
DOI: 10.17188/1475755
title: Materials Data on Sm2Co2O5 by Materials Project

description: Sm2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.77 Å. 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 four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sm3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Co2+ atoms to form corner-sharing OSm2Co2 tetrahedra.
DOI: 10.17188/1475766
title: Materials Data on Sm2Cr2O5 by Materials Project

description: Sm2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.22–2.49 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded to four O2- atoms to form distorted CrO4 trigonal pyramids that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Cr–O bond distances ranging from 2.08–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Cr2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Cr2+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cr2+ atoms to form corner-sharing OSm2Cr2 tetrahedra.
DOI: 10.17188/1475767
title: Materials Data on Ca2Fe2O5 by Materials Project

description: Ca2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.
DOI: 10.17188/1475768
title: Materials Data on KCrO3 by Materials Project

description: KCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All K–O bond lengths are 2.73 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1475769
title: Materials Data on CaCoO3 by Materials Project

description: CaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.66 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Co4+ atoms.
DOI: 10.17188/1475774
title: Materials Data on KNa(WO3)2 by Materials Project

description: KNa(WO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) K–O bond lengths. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are eight shorter (2.81 Å) and four longer (2.83 Å) Na–O bond lengths. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.98 Å) and five longer (2.00 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent W5+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Na1+ and two equivalent W5+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent ONa4W2 octahedra, and faces with eight equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1475776
title: Materials Data on RbTaO3 by Materials Project

description: RbTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Rb–O bond lengths are 2.88 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta5+ atoms.