cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290645
title: Materials Data on LiCuBO3 by Materials Project

description: LiCuBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CuO5 square pyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are two shorter (2.06 Å) and three longer (2.08 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra.
DOI: 10.17188/1290646
title: Materials Data on Rb3DyO3 by Materials Project

description: Rb3DyO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.68–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.84 Å) and two longer (3.24 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.93 Å) and two longer (3.22 Å) Rb–O bond lengths. Dy3+ is bonded to four O2- atoms to form edge-sharing DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.13–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Dy3+ atom.
DOI: 10.17188/1290647
title: Materials Data on K2TbO3 by Materials Project

description: K2TbO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. Tb4+ is bonded to five O2- atoms to form distorted edge-sharing TbO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.14–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb4+ atom.
DOI: 10.17188/1290649
title: Materials Data on K3BaPCO7 by Materials Project

description: K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one P5+ atom.
DOI: 10.17188/1290650
title: Materials Data on NaYbO2 by Materials Project

description: NaYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.37 Å) and two longer (2.71 Å) Na–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.25 Å) and four longer (2.37 Å) Yb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths.
DOI: 10.17188/1290651
title: Materials Data on KCePCO7 by Materials Project

description: KCeCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.52–3.15 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.24–2.32 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ce4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce4+, and one P5+ atom.
DOI: 10.17188/1290652
title: Materials Data on Eu3NbO7 by Materials Project

description: Eu3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent EuO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Eu–O bond distances ranging from 2.26–2.80 Å. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.67 Å) Eu–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent EuO7 pentagonal bipyramids, and edges with four equivalent EuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Eu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Eu3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290653
title: Materials Data on La2(SiO3)3 by Materials Project

description: La2(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted LaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LaO6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Si4+ atom.
DOI: 10.17188/1290654
title: Materials Data on DyTe3O8 by Materials Project

description: DyTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Te–O bond distances ranging from 1.97–2.23 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Dy and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Dy and two Te atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Dy and two equivalent Te atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Dy and two Te atoms.
DOI: 10.17188/1290655
title: Materials Data on TmTaO4 by Materials Project

description: TmTaO4 crystallizes in the monoclinic P2_1/c 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 2.19–2.87 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tm3+ and one Ta5+ atom.
DOI: 10.17188/1290656
title: Materials Data on KAsF6 by Materials Project

description: KAsF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent AsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are six shorter (2.96 Å) and six longer (3.03 Å) K–F bond lengths. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All As–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.
DOI: 10.17188/1290657
title: Materials Data on Li3SbO3 by Materials Project

description: Li3SbO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.16 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. O2- is bonded to three Li1+ and one Sb3+ atom to form corner-sharing OLi3Sb tetrahedra.
DOI: 10.17188/1290658
title: Materials Data on TlGaO3 by Materials Project

description: TlGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.84 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.01 Å) and two longer (2.07 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tl3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OTl2Ga2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tl3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1290660
title: Materials Data on Er2B4O9 by Materials Project

description: Er2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.65 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.62 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Er3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Er3+ and two B3+ atoms.
DOI: 10.17188/1290661
title: Materials Data on Mg3(AsO4)2 by Materials Project

description: Mg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.00–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Mg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one As5+ atom.
DOI: 10.17188/1290662
title: Materials Data on Ho2SO2 by Materials Project

description: Ho2SO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Ho–S bond lengths are 2.89 Å. There are three shorter (2.25 Å) and one longer (2.30 Å) Ho–O bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Ho3+ atoms. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1290664
title: Materials Data on BaCaO2 by Materials Project

description: BaCaO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, corners with three equivalent CaO5 trigonal bipyramids, edges with four equivalent BaO7 pentagonal bipyramids, edges with seven equivalent CaO5 trigonal bipyramids, and faces with two equivalent BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with three equivalent BaO7 pentagonal bipyramids, corners with four equivalent CaO5 trigonal bipyramids, edges with seven equivalent BaO7 pentagonal bipyramids, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and three equivalent Ca2+ atoms to form distorted OBa3Ca3 octahedra that share corners with nine equivalent OBa4Ca2 octahedra, edges with nine OBa3Ca3 octahedra, and a faceface with one OBa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner, edge, and face-sharing OBa4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.
DOI: 10.17188/1290665
title: Materials Data on TaTlO3 by Materials Project

description: TlTaO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 2.01 Å. Tl1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.79 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1290666
title: Materials Data on Li3SbO3 by Materials Project

description: Li3SbO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.97 Å. O2- is bonded to five equivalent Li1+ and one Sb3+ atom to form a mixture of edge and corner-sharing OLi5Sb octahedra. The corner-sharing octahedral tilt angles are 20°.