cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299868
title: Materials Data on Li2MnAlO4 by Materials Project

description: Li2MnAlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent AlO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent LiO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with two equivalent AlO5 trigonal bipyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent MnO5 trigonal bipyramids, corners with six LiO5 trigonal bipyramids, an edgeedge with one AlO5 trigonal bipyramid, edges with two equivalent MnO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.79–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form OLi3MnAl trigonal bipyramids that share corners with eight OLi3MnAl trigonal bipyramids and edges with six OLi2MnAl2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Mn3+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2MnAl2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+, one Mn3+, and one Al3+ atom to form a mixture of edge and corner-sharing OLi3MnAl trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, two equivalent Mn3+, and one Al3+ atom to form OLi2Mn2Al trigonal bipyramids that share corners with eight OLi2MnAl2 trigonal bipyramids and edges with six OLi3MnAl trigonal bipyramids.
DOI: 10.17188/1299870
title: Materials Data on Li2AlCoO4 by Materials Project

description: Li2CoAlO4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Co–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight LiO4 tetrahedra. All Al–O bond lengths are 1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Co3+, and one Al3+ atom to form corner-sharing OLi2AlCo tetrahedra.
DOI: 10.17188/1299872
title: Materials Data on MnPO4 by Materials Project

description: MnPO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.
DOI: 10.17188/1299874
title: Materials Data on Mn2P2O7F2 by Materials Project

description: Mn2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There is two shorter (1.94 Å) and two longer (2.01 Å) Mn–O bond length. Both Mn–F bond lengths are 2.13 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form distorted MnO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.04 Å) and two longer (2.23 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. F1- is bonded in a water-like geometry to two Mn3+ atoms.
DOI: 10.17188/1299875
title: Materials Data on MnP2O7 by Materials Project

description: MnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.95 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 MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1299876
title: Materials Data on Dy2WO6 by Materials Project

description: Dy2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent WO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Dy–O bond distances ranging from 2.25–2.43 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.47 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with three equivalent DyO7 pentagonal bipyramids and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.88–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form a mixture of edge and corner-sharing ODy3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form distorted corner-sharing ODy3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one W6+ atom.
DOI: 10.17188/1299877
title: Materials Data on Na4Cr2C4SO16 by Materials Project

description: Na4Cr2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.56 Å. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cr3+, and one C4+ atom.
DOI: 10.5281/zenodo.4462320
title: Classification of pseudocalcium visual responses from mouse retinal ganglion cells

description: The dataset includes spike data of 9 different recordings from mouse retina ganglion cells and the <em>Pseudocalcium </em>traces after convolving spikes with OGB kernel.
description: This work was supported by the Deutsche Forschungsgemeinschaft (HO 6221/1-1) to Z.H., by the Bundesministerium für Bildung und Forschung (031a308) to D.L.R. and by the Open Access Publishing Fund, University of Tuebingen.
DOI: 10.5281/zenodo.4462319
title: Classification of pseudocalcium visual responses from mouse retinal ganglion cells

description: The dataset includes spike data of 9 different recordings from mouse retina ganglion cells and the <em>Pseudocalcium </em>traces after convolving spikes with OGB kernel.
description: This work was supported by the Deutsche Forschungsgemeinschaft (HO 6221/1-1) to Z.H., by the Bundesministerium für Bildung und Forschung (031a308) to D.L.R. and by the Open Access Publishing Fund, University of Tuebingen.
DOI: 10.17188/1299880
title: Materials Data on Mn3(PO4)2 by Materials Project

description: Mn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.73 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.42 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.29 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 two equivalent MnO5 square pyramids and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 square pyramids and corners with three equivalent MnO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.
DOI: 10.17188/1299881
title: Materials Data on Eu3WO6 (SG:225) 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: 10.17188/1299884
title: Materials Data on ZnCrO4 (SG:63) 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: 10.17188/1299885
title: Materials Data on Dy2WO6 by Materials Project

description: Dy2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.60 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Dy–O bond distances ranging from 2.30–2.41 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Dy3+ and one W6+ atom to form distorted corner-sharing ODy3W tetrahedra.
DOI: 10.17188/1299886
title: Materials Data on Ho2WO6 by Materials Project

description: Ho2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.58 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share corners with three equivalent WO6 octahedra, edges with two equivalent HoO7 hexagonal pyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ho–O bond distances ranging from 2.29–2.40 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent HoO7 hexagonal pyramids and edges with two equivalent HoO7 hexagonal pyramids. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three Ho3+ and one W6+ atom to form distorted corner-sharing OHo3W tetrahedra.
DOI: 10.17188/1299887
title: Materials Data on Li2FeH12(SO7)2 by Materials Project

description: Li2FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.82 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one H1+, and one S6+ atom.
DOI: 10.17188/1299888
title: Materials Data on Li4MnV(PO4)3 (SG:1) 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: 10.17188/1299889
title: Materials Data on La2MgI8 by Materials Project

description: MgLa2I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six I1- atoms to form MgI6 octahedra that share corners with two equivalent LaI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of Mg–I bond distances ranging from 2.87–3.12 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share a cornercorner with one MgI6 octahedra, edges with two equivalent MgI6 octahedra, and edges with three equivalent LaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of La–I bond distances ranging from 3.17–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to one Mg2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent La3+ atoms.