cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290037
title: Materials Data on Li2NbOF5 by Materials Project

description: Li2NbOF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Nb–O bond length is 1.78 Å. There are four shorter (2.00 Å) and one longer (2.15 Å) Nb–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb5+ atom.
DOI: 10.17188/1290038
title: Materials Data on Y2Hg2O5 by Materials Project

description: Y2Hg2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted edge-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.15–2.51 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.61 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.59 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Hg2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hg2+ atom. In the eighth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids. In the ninth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OY3Hg trigonal pyramids. In the tenth O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form a mixture of edge and corner-sharing OY3Hg trigonal pyramids.
DOI: 10.17188/1290039
title: Materials Data on Sm3NbO7 by Materials Project

description: Sm3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sm–O bond distances ranging from 2.35–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.87 Å. In the third Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sm–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with four SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.01 Å) and two longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four SmO7 pentagonal bipyramids, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1290040
title: Materials Data on Lu2TeO6 by Materials Project

description: Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Lu–O bond distances ranging from 2.19–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom.
DOI: 10.17188/1290041
title: Materials Data on TaS2 by Materials Project

description: TaS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six TaS2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent S2- atoms to form edge-sharing TaS6 octahedra. All Ta–S bond lengths are 2.48 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1290042
title: Materials Data on TmTiO3 by Materials Project

description: TmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1290044
title: Materials Data on SbPHO5 by Materials Project

description: SbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.24–2.34 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sb5+, one P4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P4+ atom.
DOI: 10.17188/1290045
title: Materials Data on Na3CuO2 by Materials Project

description: Na3CuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.66 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu1+ atom.
DOI: 10.17188/1290046
title: Materials Data on Y2HfO5 by Materials Project

description: Y2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.46 Å. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OY3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with four OY2Hf2 tetrahedra and edges with four equivalent OY3Hf tetrahedra.
DOI: 10.17188/1290047
title: Materials Data on Cs3YO3 by Materials Project

description: Cs3YO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.44 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.11 Å) and two longer (3.30 Å) Cs–O bond lengths. Y3+ is bonded to four O2- atoms to form edge-sharing YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.13–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Y3+ atom.
DOI: 10.17188/1290048
title: Materials Data on K2TiPCO7 by Materials Project

description: K2TiCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.19 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ti3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ti3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1290049
title: Materials Data on HoHO2 by Materials Project

description: HoOOH crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ho–O bond distances ranging from 2.21–2.39 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one H1+ atom to form distorted corner-sharing OHo3H tetrahedra.
DOI: 10.17188/1290050
title: Materials Data on YTlO2 by Materials Project

description: YTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.32 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.94 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Y3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1290051
title: Materials Data on Na6BeO4 by Materials Project

description: Na6BeO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.70 Å) and three longer (1.76 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to seven Na1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Na1+ and one Be2+ atom.
DOI: 10.17188/1290052
title: Materials Data on Y2TeO6 by Materials Project

description: Y2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one YO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent YO6 octahedra and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Te6+ atom.
DOI: 10.17188/1290053
title: Materials Data on LiYS2 by Materials Project

description: LiYS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Li–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent YS6 octahedra, edges with four equivalent YS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.77 Å) Y–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Y3+ atoms to form a mixture of corner and edge-sharing SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Y3+ atoms to form SLi4Y2 octahedra that share corners with six equivalent SLi4Y2 octahedra and edges with twelve SLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290083
title: Materials Data on Ba6ZrO8 by Materials Project

description: Ba6ZrO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (2.73 Å) and four longer (2.78 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Zr–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and one Zr4+ atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent OBa4Zr square pyramids, edges with four equivalent OBa6 octahedra, and edges with four equivalent OBa4Zr square pyramids. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve equivalent OBa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290084
title: Materials Data on BaLa2O4 by Materials Project

description: BaLa2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with twelve equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–O bond lengths are 2.62 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent BaO4 tetrahedra and edges with six equivalent LaO6 octahedra. There are two shorter (2.45 Å) and four longer (2.46 Å) La–O bond lengths. O2- is bonded to one Ba2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OBaLa3 tetrahedra.