cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193828
title: Materials Data on Ba2MnZn2(AsO)2 by Materials Project

description: Ba2MnZn2As2O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Ba–As bond lengths are 3.46 Å. All Ba–O bond lengths are 2.79 Å. Mn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.14 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.61 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193829
title: Materials Data on KMnO4 by Materials Project

description: KMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.35 Å. Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.62 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn7+ atom.
DOI: 10.17188/1193830
title: Materials Data on MgMoO4 by Materials Project

description: MgMoO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Mo6+ atom to form distorted edge-sharing OMg3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom.
DOI: 10.17188/1193831
title: Materials Data on BaWO4 by Materials Project

description: BaWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.82 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one W6+ atom.
DOI: 10.17188/1193832
title: Materials Data on BaTeMo2O9 by Materials Project

description: BaTeMo2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.39 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Mo–O bond distances ranging from 1.76–2.20 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Mo–O bond distances ranging from 1.77–2.28 Å. 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 1.90–2.25 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mo6+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mo6+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mo6+ atom.
DOI: 10.17188/1193833
title: Materials Data on Ca2MnO4 by Materials Project

description: Ca2MnO4 crystallizes in the tetragonal I4_1/acd 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 2.32–2.63 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.90 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1193834
title: Materials Data on LaCoO3 by Materials Project

description: LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.79 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is two shorter (1.93 Å) and four longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are two shorter (2.00 Å) and four longer (2.02 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co3+ atoms.
DOI: 10.17188/1193835
title: Materials Data on K3VO4 by Materials Project

description: K3VO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent O2- atoms to form KO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with four equivalent VO4 tetrahedra, and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.63 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent VO4 tetrahedra and corners with eight equivalent KO4 tetrahedra. All K–O bond lengths are 2.76 Å. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with eight equivalent KO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All V–O bond lengths are 1.76 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one V5+ atom.
DOI: 10.17188/1193836
title: Materials Data on LaVO3 by Materials Project

description: LaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All La–O bond lengths are 2.79 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent V3+ atoms.
DOI: 10.17188/1193837
title: Materials Data on BaMnCO3F2 by Materials Project

description: BaMn(CO3)F2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form BaO6F6 cuboctahedra that share edges with six equivalent BaO6F6 cuboctahedra, edges with six equivalent MnO3F2 trigonal bipyramids, and faces with two equivalent BaO6F6 cuboctahedra. All Ba–O bond lengths are 3.02 Å. All Ba–F bond lengths are 2.91 Å. Mn2+ is bonded to three equivalent O2- and two equivalent F1- atoms to form distorted MnO3F2 trigonal bipyramids that share edges with six equivalent BaO6F6 cuboctahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mn2+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mn2+ atom.
DOI: 10.17188/1193838
title: Materials Data on HoCrO4 by Materials Project

description: HoCrO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.41 Å) Ho–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Cr5+ atom.
DOI: 10.17188/1193839
title: Materials Data on HoMnO3 by Materials Project

description: HoMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six HoO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.28–2.42 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent HoO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.29–2.33 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three HoO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three HoO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three equivalent Mn3+ atoms to form OHoMn3 trigonal pyramids that share corners with six equivalent OHo3Mn tetrahedra, corners with six OHoMn3 trigonal pyramids, and edges with three equivalent OHo3Mn tetrahedra. In the second O2- site, O2- is bonded to one Ho3+ and three equivalent Mn3+ atoms to form OHoMn3 trigonal pyramids that share corners with six equivalent OHo3Mn tetrahedra, corners with six equivalent OHoMn3 trigonal pyramids, and edges with three equivalent OHo3Mn tetrahedra. In the third O2- site, O2- is bonded to three Ho3+ and one Mn3+ atom to form distorted OHo3Mn tetrahedra that share corners with ten OHo3Mn tetrahedra, corners with four equivalent OHoMn3 trigonal pyramids, edges with three equivalent OHo3Mn tetrahedra, and an edgeedge with one OHoMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Ho3+ and one Mn3+ atom to form OHo3Mn tetrahedra that share corners with ten OHo3Mn tetrahedra, corners with two equivalent OHoMn3 trigonal pyramids, edges with three equivalent OHo3Mn tetrahedra, and edges with two equivalent OHoMn3 trigonal pyramids.
DOI: 10.17188/1193840
title: Materials Data on CaNiP2O7 by Materials Project

description: CaNiP2O7 crystallizes in the triclinic P-1 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 2.29–2.71 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1193841
title: Materials Data on Ba3CoRu2O9 by Materials Project

description: Ba3CoRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six equivalent RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.01 Å) and four longer (2.09 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ru5+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru5+, and one Co2+ atom.
DOI: 10.17188/1193842
title: Materials Data on Ca2FeWO6 by Materials Project

description: Ca2WFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ca–O bond lengths are 2.80 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom.
DOI: 10.17188/1193843
title: Materials Data on Sr2Mn3(AsO)2 by Materials Project

description: Sr2Mn3(AsO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.38 Å. All Sr–O bond lengths are 2.68 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two equivalent As3- and four equivalent O2- atoms. Both Mn–As bond lengths are 3.19 Å. All Mn–O bond lengths are 2.12 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.68 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Mn2+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1193844
title: Materials Data on LiFe(SiO3)2 by Materials Project

description: LiFeSi2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom.
DOI: 10.17188/1193845
title: Materials Data on NdCrO3 by Materials Project

description: NdCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Nd–O bond lengths are 2.76 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1193846
title: Materials Data on ErCrO3 by Materials Project

description: ErCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.71 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OEr2Cr2 trigonal pyramids.