cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290085
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Li–O bond distances ranging from 2.07–2.42 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 four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–27°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 trigonal pyramids.
DOI: 10.17188/1290086
title: Materials Data on HoBrO by Materials Project

description: HoOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOBr sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are one shorter (2.26 Å) and three longer (2.28 Å) Ho–O bond lengths. All Ho–Br bond lengths are 2.93 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.
DOI: 10.17188/1290087
title: Materials Data on GaBiO3 by Materials Project

description: BiGaO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (1.96 Å) and three longer (2.11 Å) Ga–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.33 Å) and three longer (2.48 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1290088
title: Materials Data on Li(NiS)2 by Materials Project

description: Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.
DOI: 10.17188/1290089
title: Materials Data on EuNbO3 by Materials Project

description: EuNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Eu–O bond lengths are 2.89 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1290090
title: Materials Data on Cs2O by Materials Project

description: Cs2O is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.66 Å) and two longer (3.37 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to four equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.65 Å. O2- is bonded in a 3-coordinate geometry to seven Cs1+ atoms.
DOI: 10.17188/1290091
title: Materials Data on LuAlO3 by Materials Project

description: LuAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Al3+ atoms to form distorted corner-sharing OLu2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1290092
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are three shorter (2.27 Å) and two longer (2.35 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.29 Å. In the second Zr4+ site, Zr4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted edge-sharing NZr5 square pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1290093
title: Materials Data on NaCeO2 by Materials Project

description: NaCeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.60 Å. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ce–O bond lengths are 2.40 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing ONa3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290094
title: Materials Data on LiAgO2 by Materials Project

description: LiAgO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. Ag3+ is bonded to six equivalent O2- atoms to form edge-sharing AgO6 octahedra. All Ag–O bond lengths are 2.50 Å. O2- is bonded in a 7-coordinate geometry to three equivalent Li1+, three equivalent Ag3+, and one O2- atom. The O–O bond length is 1.59 Å.
DOI: 10.17188/1290095
title: Materials Data on NaLaO2 by Materials Project

description: NaLaO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.44 Å. La3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.44 Å) and two longer (2.47 Å) La–O bond lengths. O2- is bonded to two equivalent Na1+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing ONa2La3 square pyramids.
DOI: 10.17188/1290096
title: Materials Data on Ho2TeO6 by Materials Project

description: Ho2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent HoO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one HoO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ho–O bond distances ranging from 2.24–2.29 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent HoO6 octahedra and edges with two equivalent HoO6 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 distorted T-shaped geometry to two equivalent Ho3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te6+ atom.
DOI: 10.17188/1290097
title: Materials Data on Dy2TeO6 by Materials Project

description: Dy2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent DyO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one DyO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Dy–O bond distances ranging from 2.25–2.31 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent DyO6 octahedra and edges with two equivalent DyO6 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 Dy3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Te6+ atom.
DOI: 10.17188/1290098
title: Materials Data on K2TbO3 by Materials Project

description: K2TbO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.62–3.02 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with two equivalent KO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All K–O bond lengths are 2.75 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four TbO6 octahedra, edges with two equivalent KO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of K–O bond distances ranging from 2.60–2.98 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.30 Å) and four longer (2.31 Å) Tb–O bond lengths. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with two equivalent KO6 octahedra, edges with three equivalent TbO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Tb–O bond lengths are 2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Tb4+ atoms.
DOI: 10.17188/1290099
title: Materials Data on ZnReO4 by Materials Project

description: ReZnO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.85 Å) and four longer (2.00 Å) Re–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Zn–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re6+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Re6+ and one Zn2+ atom.
DOI: 10.17188/1290100
title: Materials Data on Er2TiO5 by Materials Project

description: Er2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent ErO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent ErO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Er–O bond distances ranging from 2.17–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent ErO6 pentagonal pyramids, and edges with six equivalent ErO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Er3+ and one Ti4+ atom to form distorted OEr3Ti trigonal pyramids that share a cornercorner with one OEr2Ti2 tetrahedra, corners with three equivalent OEr3Ti trigonal pyramids, edges with two equivalent OEr2Ti2 tetrahedra, and edges with two equivalent OEr3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Ti4+ atoms to form distorted OEr2Ti2 tetrahedra that share corners with two equivalent OEr2Ti2 tetrahedra, corners with two equivalent OEr3Ti trigonal pyramids, and edges with four equivalent OEr3Ti trigonal pyramids.
DOI: 10.17188/1290101
title: Materials Data on Ca2CeO4 by Materials Project

description: Ca2CeO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.21 Å) and four longer (2.29 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Ce4+ atom to form a mixture of distorted corner and edge-sharing OCa4Ce square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ atoms.
DOI: 10.17188/1290102
title: Materials Data on Ag2TeO4 by Materials Project

description: Ag2TeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.99 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.90 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.94 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.94 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a tetrahedral geometry to four O2- atoms. All Te–O bond lengths are 1.87 Å. In the second Te6+ site, Te6+ is bonded in a tetrahedral geometry to four O2- atoms. All Te–O bond lengths are 1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom.
DOI: 10.17188/1290103
title: Materials Data on TbCO3 by Materials Project

description: TbCO3 is Potassium chlorate-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.63 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom.
DOI: 10.17188/1290104
title: Materials Data on Y2SeO2 by Materials Project

description: Y2SeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Y–Se bond lengths are 3.33 Å. All Y–O bond lengths are 2.24 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Y3+ atoms. O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1290105
title: Materials Data on Ba6HfO8 by Materials Project

description: Ba6HfO8 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 HfO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.72 Å) and four longer (2.78 Å) Ba–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Hf–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290106
title: Materials Data on DyGaO3 by Materials Project

description: DyGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.69 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Ga–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ODy2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.