cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717158
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.95–3.01 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.88–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.89–2.94 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Mg atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1717159
title: Materials Data on HoMnO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717160
title: Materials Data on Dy2Sn5Rh3 by Materials Project

description: Dy2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Dy–Rh bond lengths are 3.28 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.20 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.14–3.38 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy and three equivalent Rh atoms.
DOI: 10.17188/1717161
title: Materials Data on VNO6F by Materials Project

description: VO6FVO4FN2O2 crystallizes in the orthorhombic P222_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four water molecules, two VO4F clusters, and two VO6F clusters. In each VO4F cluster, V is bonded in a 1-coordinate geometry to four O and one F atom. All V–O bond lengths are 1.89 Å. The V–F bond length is 1.78 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one V and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted single-bond geometry to one V and one O atom. F is bonded in a single-bond geometry to one V atom. In each VO6F cluster, V is bonded in a distorted pentagonal bipyramidal geometry to six O and one F atom. There are two shorter (2.00 Å) and four longer (2.03 Å) V–O bond lengths. The V–F bond length is 1.80 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one V and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 2-coordinate geometry to one V and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one V and one O atom. The O–O bond length is 1.32 Å. F is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1717162
title: Materials Data on Y2MgGa2 by Materials Project

description: MgY2Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ga atoms. All Mg–Ga bond lengths are 2.95 Å. Y is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Y, and one Ga atom. The Ga–Ga bond length is 2.60 Å.
DOI: 10.17188/1717163
title: Materials Data on TmTe by Materials Project

description: TmTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to six equivalent Te atoms to form a mixture of corner, edge, and face-sharing TmTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Tm–Te bond lengths are 3.06 Å. Te is bonded to six equivalent Tm atoms to form a mixture of distorted corner and edge-sharing TeTm6 pentagonal pyramids.
DOI: 10.17188/1717166
title: Materials Data on Sc2CuRh by Materials Project

description: Sc2RhCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Cu atoms. All Sc–Rh bond lengths are 2.81 Å. All Sc–Cu bond lengths are 2.81 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1717167
title: Materials Data on Fe4Se3N2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717168
title: Materials Data on LiV4CuO12 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717170
title: Materials Data on SrMnV2(AgO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717172
title: Materials Data on Ba2Fe4AsP3 by Materials Project

description: Ba2Fe4AsP3 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are four shorter (3.39 Å) and two longer (3.43 Å) Ba–P bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to two equivalent As3- and six P3- atoms. Both Ba–As bond lengths are 3.34 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.42 Å. Fe2+ is bonded to one As3- and three P3- atoms to form a mixture of edge and corner-sharing FeAsP3 tetrahedra. The Fe–As bond length is 2.32 Å. All Fe–P bond lengths are 2.20 Å. As3- is bonded in a 8-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms. In the third P3- site, P3- is bonded in a 4-coordinate geometry to four Ba2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1717173
title: Materials Data on NpCo(N3O4)2 by Materials Project

description: NpCo(N2O3)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitroxyl molecules and two NpCo(N2O3)2 ribbons oriented in the (1, 0, 0) direction. In each NpCo(N2O3)2 ribbon, Np7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.83–2.66 Å. Co3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.95 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. The N–N bond length is 1.14 Å. In the second N1+ site, N1+ is bonded in a linear geometry to one N1+ and one O2- atom. The N–O bond length is 1.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one N1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Np7+ and one Co3+ atom.
DOI: 10.17188/1717174
title: Materials Data on Mg(SiNi)6 by Materials Project

description: MgNi6Si6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to eight Si+1.33- atoms to form edge-sharing MgSi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.83 Å) Mg–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.37–2.55 Å. In the second Ni1+ site, Ni1+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are four shorter (2.37 Å) and two longer (2.56 Å) Ni–Si bond lengths. There are five inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. Both Si–Ni bond lengths are 2.55 Å. The Si–Si bond length is 2.34 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. There are two shorter (2.55 Å) and four longer (2.56 Å) Si–Ni bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to three equivalent Mg2+ and six Ni1+ atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to one Mg2+, six Ni1+, and one Si+1.33- atom. The Si–Mg bond length is 2.64 Å. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1717175
title: Materials Data on KSnPS4 by Materials Project

description: KSnPS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.64 Å. Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.06 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1717176
title: Materials Data on Sr2VMoO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717177
title: Materials Data on Rb3Cr(HO)6 by Materials Project

description: Rb3Cr(HO)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent H1+ and eight equivalent O2- atoms. There are two shorter (3.00 Å) and two longer (3.09 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.90–3.22 Å. Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.06 Å. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Cr3+, and one H1+ atom.
DOI: 10.17188/1717178
title: Materials Data on Zn3CuP2O9 by Materials Project

description: CuZn3P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two PO4 tetrahedra, corners with six equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.00 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 four equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with six equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one P5+ atom to form distorted corner-sharing OZn3P tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four equivalent OZn3P tetrahedra and an edgeedge with one OZn4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1717181
title: Materials Data on La2ZnSb3 by Materials Project

description: (LaSb)2ZnSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, two LaSb clusters, and one zinc molecule. In each LaSb cluster, La3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The La–Sb bond length is 2.72 Å. Sb+2.67- is bonded in a single-bond geometry to one La3+ atom.
DOI: 10.17188/1717182
title: Materials Data on Rb3Ta by Materials Project

description: Rb3Ta is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Ta atoms to form distorted RbRb4Ta4 cuboctahedra that share corners with eight equivalent TaRb12 cuboctahedra, corners with sixteen RbRb4Ta4 cuboctahedra, edges with four equivalent TaRb12 cuboctahedra, edges with sixteen RbRb4Ta4 cuboctahedra, and faces with six equivalent RbRb4Ta4 cuboctahedra. All Rb–Rb bond lengths are 4.19 Å. All Rb–Ta bond lengths are 4.19 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ta atoms to form RbRb8Ta4 cuboctahedra that share corners with eight equivalent TaRb12 cuboctahedra, corners with twenty RbRb4Ta4 cuboctahedra, edges with sixteen RbRb4Ta4 cuboctahedra, faces with four equivalent RbRb8Ta4 cuboctahedra, and faces with six equivalent TaRb12 cuboctahedra. All Rb–Ta bond lengths are 4.32 Å. Ta is bonded to twelve Rb atoms to form TaRb12 cuboctahedra that share corners with four equivalent TaRb12 cuboctahedra, corners with twenty-four RbRb4Ta4 cuboctahedra, edges with eight equivalent RbRb4Ta4 cuboctahedra, edges with eight equivalent TaRb12 cuboctahedra, faces with four equivalent TaRb12 cuboctahedra, and faces with six equivalent RbRb8Ta4 cuboctahedra.
DOI: 10.17188/1717183
title: Materials Data on DyBeCu4 by Materials Project

description: BeDyCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Dy and nine Cu atoms. All Be–Dy bond lengths are 2.92 Å. There are six shorter (2.39 Å) and three longer (2.92 Å) Be–Cu bond lengths. Dy is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.92 Å) and twelve longer (3.18 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Dy, and six equivalent Cu atoms to form distorted CuDy3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuDy4Be2Cu6 cuboctahedra, edges with six equivalent CuDy3Be3Cu6 cuboctahedra, and faces with twenty CuDy3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Dy, and six Cu atoms to form distorted CuDy4Be2Cu6 cuboctahedra that share corners with twenty CuDy3Be3Cu6 cuboctahedra, edges with ten equivalent CuDy4Be2Cu6 cuboctahedra, and faces with sixteen CuDy3Be3Cu6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.61 Å) Cu–Cu bond lengths.
DOI: 10.17188/1717184
title: Materials Data on DyB4Rh7 by Materials Project

description: DyRh7B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve Rh, and six B atoms. Both Dy–Dy bond lengths are 2.91 Å. There are a spread of Dy–Rh bond distances ranging from 3.11–3.17 Å. There are four shorter (3.20 Å) and two longer (3.21 Å) Dy–B bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a square co-planar geometry to four equivalent Rh and four equivalent B atoms. There are two shorter (3.10 Å) and two longer (3.15 Å) Rh–Rh bond lengths. All Rh–B bond lengths are 2.16 Å. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Dy, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.13 Å. All Rh–B bond lengths are 2.16 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to two equivalent Dy, two equivalent Rh, and four B atoms. Both Rh–Rh bond lengths are 3.09 Å. All Rh–B bond lengths are 2.16 Å. In the fifth Rh site, Rh is bonded in a 2-coordinate geometry to fourteen Rh atoms. Both Rh–Rh bond lengths are 2.91 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Dy and six Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Dy and six Rh atoms.
DOI: 10.17188/1717186
title: Materials Data on Ca2OsN3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1717188
title: Materials Data on Li4Pt by Materials Project

description: Li4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Li4Pt clusters. Li is bonded in a single-bond geometry to one Pt atom. The Li–Pt bond length is 2.35 Å. Pt is bonded in a tetrahedral geometry to four equivalent Li atoms.
DOI: 10.17188/1717189
title: Materials Data on Ba4NbCo2MoO12 by Materials Project

description: Ba4NbMoCo2O12 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 twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, faces with two equivalent MoO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.91 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.10 Å) Nb–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.98 Å) Mo–O bond length. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.14 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Co+2.50+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Co+2.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one Co+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Co+2.50+ atom.