cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300238
title: Materials Data on Li2HfO3 by Materials Project

description: Li2HfO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–78°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with two equivalent HfO6 octahedra, and edges with eight equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Hf4+ atoms to form distorted OLi3Hf2 square pyramids that share corners with two equivalent OLi4Hf2 octahedra, corners with six equivalent OLi3Hf2 square pyramids, edges with four equivalent OLi4Hf2 octahedra, and edges with three equivalent OLi3Hf2 square pyramids. The corner-sharing octahedra tilt angles range from 17–75°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Hf4+ atoms to form OLi4Hf2 octahedra that share corners with two equivalent OLi4Hf2 octahedra, corners with four equivalent OLi3Hf2 square pyramids, edges with two equivalent OLi4Hf2 octahedra, and edges with eight equivalent OLi3Hf2 square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1300239
title: Materials Data on GdTa3O9 by Materials Project

description: GdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1300240
title: Materials Data on MnAl by Materials Project

description: MnAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to four equivalent Mn and eight equivalent Al atoms to form distorted MnMn4Al8 cuboctahedra that share corners with twelve equivalent MnMn4Al8 cuboctahedra, edges with eight equivalent MnMn4Al8 cuboctahedra, edges with sixteen equivalent AlMn8Al4 cuboctahedra, faces with eight equivalent AlMn8Al4 cuboctahedra, and faces with ten equivalent MnMn4Al8 cuboctahedra. All Mn–Mn bond lengths are 2.75 Å. All Mn–Al bond lengths are 2.62 Å. Al is bonded to eight equivalent Mn and four equivalent Al atoms to form AlMn8Al4 cuboctahedra that share corners with twelve equivalent AlMn8Al4 cuboctahedra, edges with eight equivalent AlMn8Al4 cuboctahedra, edges with sixteen equivalent MnMn4Al8 cuboctahedra, faces with eight equivalent MnMn4Al8 cuboctahedra, and faces with ten equivalent AlMn8Al4 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1300241
title: Materials Data on Li2TiVO4 (SG: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: 10.17188/1300242
title: Materials Data on LuTa3O9 by Materials Project

description: LuTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ta5+ atoms.
DOI: 10.17188/1300243
title: Materials Data on Ba3(BrO)2 by Materials Project

description: Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and five Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.41–3.84 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.66 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) Ba–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted pentagonal planar geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1300244
title: Materials Data on Na2SiBSbO7 by Materials Project

description: Na2BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.67 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.46 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one B3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one B3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb5+ atom.
DOI: 10.17188/1300245
title: Materials Data on Na2BSbSO7 by Materials Project

description: Na2BSbSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.95 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.46 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.74 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Sb3+ atom to form distorted edge-sharing ONa2BSb tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Sb3+ atom to form distorted edge-sharing ONa2BSb tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+, one Sb3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom.
DOI: 10.17188/1300246
title: Materials Data on Li3SiBiBO7 by Materials Project

description: Li3BSiBiO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Li and one B atom to form OLi3B tetrahedra that share corners with two equivalent OLi3BiB trigonal bipyramids, an edgeedge with one OLi2SiBi tetrahedra, and an edgeedge with one OLi3BiB trigonal bipyramid. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Bi atom. In the third O site, O is bonded to three Li, one B, and one Bi atom to form a mixture of distorted corner and edge-sharing OLi3BiB trigonal bipyramids. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Si, and one Bi atom. In the fifth O site, O is bonded to two equivalent Li, one Si, and one Bi atom to form distorted OLi2SiBi tetrahedra that share corners with three equivalent OLi3BiB trigonal bipyramids and an edgeedge with one OLi3B tetrahedra. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one Si, and one Bi atom.
DOI: 10.17188/1300247
title: Materials Data on Lu2TiO5 by Materials Project

description: Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.33 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.28–2.32 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ti tetrahedra.
DOI: 10.17188/1300248
title: Materials Data on Na2CuAsCO7 by Materials Project

description: Na2CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one As5+ atom.
DOI: 10.17188/1300249
title: Materials Data on Mg(IO3)2 by Materials Project

description: Mg(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form edge-sharing MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1300251
title: Materials Data on La2SiO5 by Materials Project

description: La2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two LaO6 octahedra, corners with two SiO4 tetrahedra, edges with four LaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two LaO6 octahedra, corners with four SiO4 tetrahedra, and edges with four LaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of La–O bond distances ranging from 2.42–2.47 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two LaO6 octahedra, corners with four SiO4 tetrahedra, and edges with four LaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of La–O bond distances ranging from 2.40–2.64 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 six LaO6 octahedra and an edgeedge with one LaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–58°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight LaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1300252
title: Materials Data on Mg(NO3)2 by Materials Project

description: Mg(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Mg–O bond lengths are 2.13 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one N5+ atom.
DOI: 10.17188/1300253
title: Materials Data on Mn(IO3)2 by Materials Project

description: Mn(IO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Mn(IO3)2 ribbons oriented in the (1, 0, 0) direction. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.