cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194245
title: Materials Data on BaY2NiO5 by Materials Project

description: Y2BaNiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.44 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Y3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Y3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Y2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194246
title: Materials Data on MnO2 by Materials Project

description: MnO2 is Rutile-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn4+ atoms.
DOI: 10.17188/1194247
title: Materials Data on LuNiO3 by Materials Project

description: LuNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c 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 2.19–2.57 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ni–O bond distances ranging from 1.92–2.07 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Ni3+ atoms to form distorted corner-sharing OLu2Ni2 trigonal pyramids.
DOI: 10.17188/1194248
title: Materials Data on NaWO3 by Materials Project

description: NaWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Na–O bond lengths are 2.81 Å. W5+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Na1+ and two equivalent W5+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1194249
title: Materials Data on Na2V(PO4)2 by Materials Project

description: Na2VP2O8 crystallizes in the tetragonal P4bm 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 2.59–2.84 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1194250
title: Materials Data on Cu3N by Materials Project

description: Cu3N is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.91 Å. N3- is bonded to six equivalent Cu1+ atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194251
title: Materials Data on CaMoO4 by Materials Project

description: CaMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ca–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 3-coordinate geometry to two equivalent Ca2+ and one Mo6+ atom.
DOI: 10.17188/1194252
title: Materials Data on MnNiO3 by Materials Project

description: NiMnO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is three shorter (1.93 Å) and three longer (1.96 Å) Mn–O bond length. Ni4+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are three shorter (2.03 Å) and three longer (2.14 Å) Ni–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1194253
title: Materials Data on BaGd2NiO5 by Materials Project

description: BaGd2NiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.98 Å) Ba–O bond lengths. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.47 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.22 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Ni2+ atom.
DOI: 10.17188/1194254
title: Materials Data on Fe2B2O5 by Materials Project

description: Fe2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.38 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and two B3+ atoms.
DOI: 10.17188/1194255
title: Materials Data on Na4WO5 by Materials Project

description: Na4WO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. The Na–Na bond length is 2.57 Å. There are a spread of Na–O bond distances ranging from 2.10–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.06–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.72–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to two equivalent Na1+, two equivalent W6+, and eight O2- atoms. Both Na–W bond lengths are 2.61 Å. There are a spread of Na–O bond distances ranging from 2.46–2.79 Å. W6+ is bonded in a 1-coordinate geometry to one Na1+ and four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five Na1+, two equivalent W6+, and two equivalent O2- atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one W6+ atom.
DOI: 10.17188/1194256
title: Materials Data on KCr3O8 by Materials Project

description: KCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Cr–O bond distances ranging from 1.62–1.69 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ 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 single-bond geometry to three equivalent K1+ and one Cr5+ atom.
DOI: 10.17188/1194257
title: Materials Data on Nd2MnCoO6 by Materials Project

description: Nd2CoMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Co–O bond distances ranging from 2.05–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Co4+ atom to form distorted corner-sharing ONd2MnCo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Co4+ atom.
DOI: 10.17188/1194258
title: Materials Data on Ba3CoSb2O9 by Materials Project

description: Ba3CoSb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent SbO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.97–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six equivalent SbO6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 2.14 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.96 Å) and three longer (2.10 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Co2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1194259
title: Materials Data on LiMoO2 by Materials Project

description: LiMoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.27 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Li1+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194344
title: Materials Data on LaNiO3 by Materials Project

description: LaNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) La–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1194345
title: Materials Data on LiZn by Materials Project

description: LiZn is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiZn frameworks. Li is bonded to four equivalent Zn atoms to form distorted corner-sharing LiZn4 tetrahedra. All Li–Zn bond lengths are 2.67 Å. Zn is bonded to four equivalent Li atoms to form distorted corner-sharing ZnLi4 tetrahedra.
DOI: 10.17188/1194346
title: Materials Data on LiVO2 by Materials Project

description: LiVO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.18 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194347
title: Materials Data on Tl2WO4 by Materials Project

description: Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.
DOI: 10.17188/1194348
title: Materials Data on WO3 by Materials Project

description: WO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) O–W bond length. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1194349
title: Materials Data on Co4B6O13 by Materials Project

description: Co4(BO2)6O crystallizes in the cubic I-43m space group. The structure is three-dimensional. Co2+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with six equivalent BO4 tetrahedra and corners with three equivalent CoO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.01 Å) Co–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with four equivalent CoO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms.
DOI: 10.17188/1194350
title: Materials Data on Cr2NiO4 by Materials Project

description: NiCr2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent CrO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. All Ni–O bond lengths are 2.00 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom.
DOI: 10.17188/1194351
title: Materials Data on ErMn2O5 by Materials Project

description: ErMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn+3.50+ atoms.