cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710866
title: Materials Data on WO3 by Materials Project

description: WO3 is High-temperature superconductor-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W6+ atoms.
DOI: 10.17188/1710867
title: Materials Data on ZnS 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: 10.17188/1710868
title: Materials Data on Co2O3F 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: 10.17188/1710869
title: Materials Data on LiCrPO4 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: 10.17188/1710870
title: Materials Data on La2FeNiO6 by Materials Project

description: La2FeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Fe3+, and one Ni3+ atom.
DOI: 10.17188/1710871
title: Materials Data on Li8VO5F 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: 10.17188/1710872
title: Materials Data on LiMn4(PO4)3 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: 10.17188/1710873
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.04 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.52 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom.
DOI: 10.17188/1710874
title: Materials Data on LiMn2CoO6 by Materials Project

description: LiMn2CoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn+4.50+, and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+4.50+ and one Co2+ atom.
DOI: 10.17188/1710875
title: Materials Data on Tl4Ni7(PO4)6 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: 10.17188/1710876
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.33–3.20 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.56–3.10 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.10 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–2.80 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.27–2.42 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.45 Å) and one longer (2.79 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 3-coordinate geometry to three Mg and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.08–2.80 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 1.95 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms.
DOI: 10.17188/1710877
title: Materials Data on Ta3(InS3)2 by Materials Project

description: Ta3(InS3)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.49 Å. In1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All In–S bond lengths are 3.15 Å. S2- is bonded in a 5-coordinate geometry to three Ta+3.33+ and two equivalent In1+ atoms.
DOI: 10.17188/1710878
title: Materials Data on LiMnF4 by Materials Project

description: LiMnF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 2.05–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–F bond distances ranging from 1.85–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1710879
title: Materials Data on Ca7CoN6 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: 10.17188/1710880
title: Materials Data on Ca11(PbN5)2 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: 10.17188/1710882
title: Materials Data on Li2Co4OF8 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: 10.17188/1710883
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1710884
title: Materials Data on Rb2NaScCl6 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: 10.17188/1710885
title: Materials Data on SmAlGe2O7 by Materials Project

description: SmAlGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.77 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There is three shorter (1.77 Å) and one longer (1.83 Å) Ge–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two Ge4+ atoms.
DOI: 10.17188/1710886
title: Materials Data on K3LaCl6 by Materials Project

description: (K)2KLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KLaCl6 framework. In the KLaCl6 framework, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.99 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.77 Å. Cl1- is bonded in a linear geometry to one K1+ and one La3+ atom.
DOI: 10.17188/1710887
title: Materials Data on La6Si2NiS14 by Materials Project

description: La6NiSi2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.25 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.84–3.13 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.52 Å) and three longer (2.54 Å) Ni–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent La3+ and one Si4+ atom to form distorted corner-sharing SLa3Si tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one Ni2+ atom to form distorted SLa4Ni trigonal bipyramids that share corners with four SLa3Si tetrahedra, corners with two equivalent SLa4Ni trigonal bipyramids, and edges with two equivalent SLa4Ni trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1710889
title: Materials Data on RbYbP2O7 by Materials Project

description: RbYbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.60 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.34 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 YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–46°. 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 linear geometry to one Rb1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1710890
title: Materials Data on RbN3 by Materials Project

description: RbN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.11–3.58 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent N+0.33- atoms. Both N–N bond lengths are 1.30 Å. In the second N+0.33- site, N+0.33- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and two N+0.33- atoms. The N–N bond length is 1.75 Å.
DOI: 10.17188/1710891
title: Materials Data on Cs3AsI6 by Materials Project

description: Cs3AsI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent CsI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.61 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent CsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.88 Å. I1- is bonded in a linear geometry to five Cs1+ and one As3+ atom.
DOI: 10.17188/1710892
title: Materials Data on Hf2HC by Materials Project

description: Hf2CH is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to three equivalent C and three equivalent H atoms to form a mixture of edge and corner-sharing HfH3C3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–C bond lengths are 2.26 Å. All Hf–H bond lengths are 2.36 Å. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent HHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent HHf6 octahedra. The corner-sharing octahedral tilt angles are 4°. H is bonded to six equivalent Hf atoms to form HHf6 octahedra that share corners with six equivalent CHf6 octahedra, edges with six equivalent CHf6 octahedra, and edges with six equivalent HHf6 octahedra. The corner-sharing octahedral tilt angles are 4°.