cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683083
title: Materials Data on PuZr by Materials Project

description: PuZr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with twelve PuPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve equivalent ZrPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with twelve equivalent ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Pu and six equivalent Zr atoms to form ZrPu6Zr6 cuboctahedra that share corners with twelve ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve ZrPu6Zr6 cuboctahedra, faces with six equivalent ZrPu6Zr6 cuboctahedra, and faces with twelve PuPu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å. In the second Zr site, Zr is bonded to six Pu and ten equivalent Zr atoms to form ZrPu6Zr10 cuboctahedra that share corners with ten PuPu6Zr6 cuboctahedra, corners with twelve ZrPu6Zr6 cuboctahedra, edges with eight PuPu6Zr6 cuboctahedra, edges with sixteen ZrPu6Zr6 cuboctahedra, faces with sixteen equivalent ZrPu6Zr10 cuboctahedra, and faces with eighteen PuPu6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.28–6.55 Å.
DOI: 10.17188/1683084
title: Materials Data on KTlCl3 by Materials Project

description: KTlCl3 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 TlCl3 framework. In the TlCl3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.98 Å. In the second Tl site, Tl is bonded to six equivalent Cl atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.63 Å. Cl is bonded in a linear geometry to two Tl atoms.
DOI: 10.17188/1683085
title: Materials Data on Be2Si2O5 by Materials Project

description: Be2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be is bonded to five O atoms to form distorted corner-sharing BeO5 trigonal bipyramids. There is one shorter (1.68 Å) and four longer (1.74 Å) Be–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Si–O bond lengths are 2.03 Å. In the second Si site, Si is bonded in a square co-planar geometry to four equivalent O atoms. All Si–O bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Be and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing OBe2Si2 tetrahedra. In the second O site, O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Si atoms.
DOI: 10.17188/1683086
title: Materials Data on CsLu(NbBr3)6 by Materials Project

description: CsLu(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.14 Å) Cs–Br bond lengths. Lu3+ is bonded to six equivalent Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Lu–Br bond lengths are 2.80 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one LuBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–3.01 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1683088
title: Materials Data on Al3Te3Br by Materials Project

description: Al3Te3Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Te3Br ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Al sites. In the first Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. The Al–Al bond length is 2.56 Å. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Te bond lengths. In the second Al site, Al is bonded to one Al and three Te atoms to form distorted corner-sharing AlAlTe3 tetrahedra. There are two shorter (2.70 Å) and one longer (2.71 Å) Al–Te bond lengths. In the third Al site, Al is bonded to three Te and one Br atom to form corner-sharing AlTe3Br tetrahedra. There are one shorter (2.67 Å) and two longer (2.68 Å) Al–Te bond lengths. The Al–Br bond length is 2.31 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the second Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. In the third Te site, Te is bonded in a distorted T-shaped geometry to three Al atoms. Br is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1683089
title: Materials Data on Mn6Ni16Ge7 by Materials Project

description: Ni16Mn6Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to four equivalent Mn, eight Ni, and four equivalent Ge atoms. All Mn–Mn bond lengths are 2.33 Å. There are four shorter (2.62 Å) and four longer (3.23 Å) Mn–Ni bond lengths. All Mn–Ge bond lengths are 3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Mn and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Mn and four Ge atoms. There are one shorter (2.29 Å) and three longer (2.48 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Mn and eight Ni atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1683091
title: Materials Data on Ho2SiGe by Materials Project

description: Ho2GeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to three equivalent Ge and four equivalent Si atoms. There are one shorter (2.96 Å) and two longer (3.16 Å) Ho–Ge bond lengths. All Ho–Si bond lengths are 2.95 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to four equivalent Ge and three equivalent Si atoms. All Ho–Ge bond lengths are 2.95 Å. There are one shorter (2.95 Å) and two longer (3.17 Å) Ho–Si bond lengths. Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Si atoms. Both Ge–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms.
DOI: 10.17188/1683092
title: Materials Data on Tb2(Ga3Co)3 by Materials Project

description: Tb2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.97–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Co, and five Ga atoms. There are one shorter (2.66 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1683093
title: Materials Data on GdIn5Rh by Materials Project

description: GdRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve In atoms to form GdIn12 cuboctahedra that share corners with four equivalent GdIn12 cuboctahedra, faces with four equivalent GdIn12 cuboctahedra, and faces with four equivalent InGd4In8 cuboctahedra. There are eight shorter (3.27 Å) and four longer (3.31 Å) Gd–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.27 Å. In the second In site, In is bonded to four equivalent Gd and eight equivalent In atoms to form distorted InGd4In8 cuboctahedra that share corners with four equivalent InGd4In8 cuboctahedra, faces with four equivalent GdIn12 cuboctahedra, and faces with four equivalent InGd4In8 cuboctahedra.
DOI: 10.17188/1683094
title: Materials Data on Rb2Sb2SO5F6 by Materials Project

description: Rb2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.49 Å. There are a spread of Rb–F bond distances ranging from 2.82–3.16 Å. Sb4+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, two equivalent O2-, and two equivalent F1- atoms. Both O–O bond lengths are 2.89 Å. Both O–F bond lengths are 3.20 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Sb4+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb4+ atom.
DOI: 10.17188/1683095
title: Materials Data on RbUAsO9 by Materials Project

description: RbUAsO9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.40 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.28 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one As atom. In the sixth O site, O is bonded in an L-shaped geometry to two equivalent Rb atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1683097
title: Materials Data on Sc(Fe5Si)2 by Materials Project

description: ScFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.87–3.14 Å. All Sc–Si bond lengths are 3.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to one Sc, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Sc, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sc, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.52 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, eight Fe, and two equivalent Si atoms to form distorted FeSc2Fe8Si2 cuboctahedra that share corners with four equivalent SiSc2Fe10 cuboctahedra, corners with ten equivalent FeSc2Fe8Si2 cuboctahedra, edges with two equivalent SiSc2Fe10 cuboctahedra, edges with four equivalent FeSc2Fe8Si2 cuboctahedra, faces with four equivalent SiSc2Fe10 cuboctahedra, and faces with six equivalent FeSc2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent Sc and ten Fe atoms to form distorted SiSc2Fe10 cuboctahedra that share corners with six equivalent SiSc2Fe10 cuboctahedra, corners with eight equivalent FeSc2Fe8Si2 cuboctahedra, edges with three equivalent SiSc2Fe10 cuboctahedra, edges with four equivalent FeSc2Fe8Si2 cuboctahedra, a faceface with one SiSc2Fe10 cuboctahedra, and faces with eight equivalent FeSc2Fe8Si2 cuboctahedra.
DOI: 10.17188/1683099
title: Materials Data on P2O5 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: 10.17188/1683100
title: Materials Data on ZnCo2O5 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: 10.17188/1683101
title: Materials Data on Ca5CoPb3 by Materials Project

description: Ca5CoPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Co and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCo2Pb5 pentagonal bipyramids. Both Ca–Co bond lengths are 2.93 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.65 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Co is bonded to six equivalent Ca atoms to form face-sharing CoCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.
DOI: 10.17188/1683102
title: Materials Data on KMnF3 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: 10.17188/1683103
title: Materials Data on NbMoSe4 by Materials Project

description: NbSe2MoSe2 is Molybdenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction and one NbSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms. In the NbSe2 sheet, Nb5+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1683104
title: Materials Data on Mn2H2SO5 by Materials Project

description: Mn2H2SO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mn–O bond distances ranging from 2.18–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 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 three equivalent Mn5+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn5+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn5+ and one S2- atom.
DOI: 10.5281/zenodo.3565706
title: Data for: Does migration distance influence intra-individual variation in migratory behaviour in a seabird species with diverse migration strategies?

description: GPS tracking data from adult lesser black-backed gulls (<em>L. fuscus) </em>with 2 – 7 years of tracking data per individual from several colonies in the Netherlands, Belgium and the UK. This data has gone through initial cleaning to remove faulty GPS locations was combined with meta data from colonies to create a single .RDS file. Result for the manuscript "High repeatability in migratory behaviours in a generalist seabird regardless of migration strategy" can be obtained from this data using the R scripts at https://github.com/jbrow247/LBBG_MigrationPlasticity_Pub.
description: Please contact one of the contributors prior to using this dataset for commercial purposes.
DOI: 10.5281/zenodo.3565705
title: Data for: Does migration distance influence intra-individual variation in migratory behaviour in a seabird species with diverse migration strategies?

description: GPS tracking data from adult lesser black-backed gulls (<em>L. fuscus) </em>with 2 – 7 years of tracking data per individual from several colonies in the Netherlands, Belgium and the UK. This data has gone through initial cleaning to remove faulty GPS locations was combined with meta data from colonies to create a single .RDS file. Result for the manuscript "High repeatability in migratory behaviours in a generalist seabird regardless of migration strategy" can be obtained from this data using the R scripts at https://github.com/jbrow247/LBBG_MigrationPlasticity_Pub.
description: Please contact one of the contributors prior to using this dataset for commercial purposes.
DOI: 10.17188/1683107
title: Materials Data on EuO3 by Materials Project

description: EuO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve equivalent O atoms to form a mixture of face and corner-sharing EuO12 cuboctahedra. There are six shorter (2.51 Å) and six longer (2.59 Å) Eu–O bond lengths. O is bonded in a see-saw-like geometry to four equivalent Eu atoms.
DOI: 10.17188/1683108
title: Materials Data on MgHgO3 by Materials Project

description: MgO3Hg is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one mercury molecule and one MgO3 framework. In the MgO3 framework, Mg is bonded to six equivalent O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.99 Å. O is bonded in a linear geometry to two equivalent Mg atoms.