cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194156
title: Materials Data on TbCrO4 by Materials Project

description: TbCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.45 Å) Tb–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Cr5+ atom.
DOI: 10.17188/1194157
title: Materials Data on BaPrMn2O6 by Materials Project

description: PrBaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.93 Å) Ba–O bond lengths. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.80 Å) Pr–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194158
title: Materials Data on CoO by Materials Project

description: CoO is Halite, Rock Salt structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.18 Å) Co–O bond lengths. O2- is bonded to six equivalent Co2+ atoms to form a mixture of edge and corner-sharing OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194159
title: Materials Data on BaMoO4 by Materials Project

description: BaMoO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Ba–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Mo6+ atom.
DOI: 10.17188/1194160
title: Materials Data on VSO5 by Materials Project

description: VOSO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one VOSO4 sheet oriented in the (0, 0, 1) direction. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (2.04 Å) V–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1194168
title: Materials Data on BaCoP2O7 by Materials Project

description: BaCoP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1194169
title: Materials Data on Li2MnO2 by Materials Project

description: Li2MnO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent MnO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (1.97 Å) and one longer (2.06 Å) Li–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Mn–O bond lengths are 2.28 Å. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1194170
title: Materials Data on PuMn2 by Materials Project

description: PuMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Mn atoms. All Pu–Pu bond lengths are 2.98 Å. All Pu–Mn bond lengths are 2.85 Å. Mn is bonded to six equivalent Pu and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnPu6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.43 Å.
DOI: 10.17188/1194171
title: Materials Data on NaCr3O8 by Materials Project

description: NaCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.51 Å) Na–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (1.99 Å) and four longer (2.01 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr5+ atom.
DOI: 10.17188/1194172
title: Materials Data on LaCrO3 by Materials Project

description: LaCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All Cr–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1194173
title: Materials Data on Sr2ZnWO6 by Materials Project

description: Sr2ZnWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Sr–O bond lengths are 2.85 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom.
DOI: 10.17188/1194175
title: Materials Data on NiAgO2 by Materials Project

description: AgNiO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Ni3+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing ONi3Ag tetrahedra.
DOI: 10.17188/1194176
title: Materials Data on Ba(FeO2)2 by Materials Project

description: BaFe2O4 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.93 Å) and three longer (3.18 Å) Ba–O bond lengths. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1194177
title: Materials Data on NaV(SiO3)2 by Materials Project

description: NaVSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1194178
title: Materials Data on NdB6 by Materials Project

description: NdB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Nd–B bond lengths are 3.04 Å. B is bonded in a 1-coordinate geometry to four equivalent Nd and five equivalent B atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length.
DOI: 10.17188/1194179
title: Materials Data on Mn2As2O7 by Materials Project

description: Mn2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.16–2.31 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.75 Å) As–O bond length. 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 As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom.
DOI: 10.17188/1194180
title: Materials Data on NaVPO5 by Materials Project

description: NaVOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.79 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.74–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom.
DOI: 10.17188/1194181
title: Materials Data on Co(AsO3)2 by Materials Project

description: CoAs2O6 is zeta iron carbide-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–O bond lengths are 2.16 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent As5+ atoms.
DOI: 10.17188/1194182
title: Materials Data on Sr2FeO3F by Materials Project

description: Sr2FeO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.47 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Sr–O bond lengths are 2.55 Å. There are one shorter (2.51 Å) and four longer (2.88 Å) Sr–F bond lengths. Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is one shorter (1.93 Å) and four longer (1.99 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OSr5Fe octahedra. The corner-sharing octahedral tilt angles are 12°. F1- is bonded in a 1-coordinate geometry to five equivalent Sr2+ atoms.
DOI: 10.17188/1194183
title: Materials Data on LiFeP2O7 by Materials Project

description: LiFeP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1194184
title: Materials Data on LuVO4 by Materials Project

description: LuVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.35 Å) Lu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one V5+ atom.
DOI: 10.17188/1194185
title: Materials Data on SrVSi2O7 by Materials Project

description: SrVSi2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.98 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.65 Å) and four longer (2.01 Å) V–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V4+ atom.
DOI: 10.17188/1194186
title: Materials Data on La4Ni3O10 by Materials Project

description: La4Ni3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with eight NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.81 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five NiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.94–2.15 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.94 Å) Ni–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Ni+2.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ni+2.67+ atoms.
DOI: 10.17188/1194187
title: Materials Data on CrBO3 by Materials Project

description: CrBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–O bond lengths are 2.04 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one B3+ atom.