cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676135
title: Materials Data on Ce2ZrSe5 by Materials Project

description: Ce2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.15 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.69–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with five equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, edges with two equivalent SeCe4Zr square pyramids, edges with four equivalent SeCe4Zr trigonal bipyramids, and edges with four equivalent SeCe2Zr2 trigonal pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr trigonal bipyramids that share corners with four equivalent SeCe4Zr square pyramids, corners with five SeCe4Zr trigonal bipyramids, corners with four equivalent SeCe2Zr2 trigonal pyramids, an edgeedge with one SeCe4Zr square pyramid, edges with four equivalent SeCe4Zr trigonal bipyramids, edges with four equivalent SeCe2Zr2 trigonal pyramids, and a faceface with one SeCe4Zr square pyramid. In the third Se2- site, Se2- is bonded to four equivalent Ce3+ and one Zr4+ atom to form distorted SeCe4Zr square pyramids that share corners with nine SeCe4Zr trigonal bipyramids, corners with eight equivalent SeCe2Zr2 trigonal pyramids, edges with two equivalent SeCe4Zr square pyramids, edges with three SeCe4Zr trigonal bipyramids, edges with two equivalent SeCe2Zr2 trigonal pyramids, and a faceface with one SeCe4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to two equivalent Ce3+ and two equivalent Zr4+ atoms to form distorted SeCe2Zr2 trigonal pyramids that share corners with four equivalent SeCe4Zr square pyramids, corners with four SeCe4Zr trigonal bipyramids, corners with six equivalent SeCe2Zr2 trigonal pyramids, an edgeedge with one SeCe4Zr square pyramid, edges with four SeCe4Zr trigonal bipyramids, and an edgeedge with one SeCe2Zr2 trigonal pyramid.
DOI: 10.17188/1676136
title: Materials Data on Cs2InAgCl6 by Materials Project

description: Cs2AgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.78 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.77 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.
DOI: 10.17188/1676137
title: Materials Data on KIn(TeMo)6 by Materials Project

description: KIn(MoTe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of K–Te bond distances ranging from 3.62–3.84 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. All Mo–Mo bond lengths are 2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. The Mo–Mo bond length is 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.90 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In is bonded in a 1-coordinate geometry to one Te atom. The In–Te bond length is 3.47 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to two equivalent K, four Mo, and one In atom. In the sixth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms.
DOI: 10.17188/1676138
title: Materials Data on NaDyH2S2O9 by Materials Project

description: NaDyH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.42 Å) and two longer (2.59 Å) Na–O bond lengths. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Dy3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Dy3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S6+ atom.
DOI: 10.17188/1676139
title: Materials Data on AlCr4(CuO4)3 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: 10.17188/1676141
title: Materials Data on K2VCuSe2 by Materials Project

description: K2VCuSe2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four K2VCuSe2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 2-coordinate geometry to three equivalent Se atoms. There are a spread of K–Se bond distances ranging from 3.01–3.77 Å. V is bonded in a distorted linear geometry to two equivalent Se atoms. Both V–Se bond lengths are 2.42 Å. Cu is bonded in a distorted linear geometry to two equivalent Se atoms. Both Cu–Se bond lengths are 2.37 Å. Se is bonded in a 5-coordinate geometry to three equivalent K, one V, and one Cu atom.
DOI: 10.17188/1676142
title: Materials Data on ZnCoO2 by Materials Project

description: CoZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.03 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent CoO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.18 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 tetrahedra that share corners with two equivalent OZnCo3 tetrahedra, corners with four equivalent OZn3Co2 trigonal bipyramids, and an edgeedge with one OZn3Co2 trigonal bipyramid. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent Co2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Co2+ and three Zn2+ atoms to form distorted OZn3Co2 trigonal bipyramids that share corners with four equivalent OZnCo3 tetrahedra, an edgeedge with one OZnCo3 tetrahedra, and edges with two equivalent OZn3Co2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Co2+ and three Zn2+ atoms.
DOI: 10.17188/1676143
title: Materials Data on Zr3MnF6 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: 10.17188/1676144
title: Materials Data on TmFeO3 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: 10.17188/1676145
title: Materials Data on V2NiN2 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: 10.17188/1676146
title: Materials Data on CsMg6Co by Materials Project

description: CsMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Cs and ten Mg atoms to form distorted CsCs2Mg10 cuboctahedra that share corners with six equivalent CsCs2Mg10 cuboctahedra, edges with six equivalent MgMg6 pentagonal pyramids, and faces with two equivalent CsCs2Mg10 cuboctahedra. Both Cs–Cs bond lengths are 3.91 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.10 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Co atom. Both Mg–Mg bond lengths are 3.24 Å. The Mg–Co bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cs, one Mg, and two equivalent Co atoms. The Mg–Mg bond length is 3.14 Å. Both Mg–Co bond lengths are 2.63 Å. In the third Mg site, Mg is bonded to six Mg atoms to form distorted MgMg6 pentagonal pyramids that share edges with six equivalent CsCs2Mg10 cuboctahedra and edges with two equivalent MgMg6 pentagonal pyramids. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Co atoms. Both Mg–Co bond lengths are 2.54 Å. Co is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1676147
title: Materials Data on Sc25InIr7 by Materials Project

description: Sc25Ir7In crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.71 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing ScIr4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.94 Å) Sc–Ir bond lengths. In the fourth Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Ir and one In atom. There are a spread of Sc–Ir bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Sc atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.
DOI: 10.17188/1676150
title: Materials Data on Li7Sc9Fe(SiO3)20 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: 10.17188/1676151
title: Materials Data on NaLi5Mn2P2(CO7)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: 10.17188/1676152
title: Materials Data on Ca(BC3)2 by Materials Project

description: Ca(BC3)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q2 geometry to ten C+1.33- atoms. There are two shorter (2.66 Å) and eight longer (2.68 Å) Ca–C bond lengths. B3+ is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.52 Å) and one longer (1.55 Å) B–C bond length. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three C+1.33- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent B3+, and one C+1.33- atom. In the third C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent C+1.33- atoms.
DOI: 10.17188/1676153
title: Materials Data on Sc2GeB2Ir5 by Materials Project

description: Sc2Ir5B2Ge crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.79–2.97 Å. There are one shorter (2.63 Å) and two longer (2.82 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent B, and two equivalent Ge atoms. Both Ir–B bond lengths are 2.23 Å. Both Ir–Ge bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.28 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1676155
title: Materials Data on TiV2Os by Materials Project

description: TiV2Os crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiV2Os ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent V atoms. Both Ti–V bond lengths are 2.37 Å. V is bonded in a linear geometry to one Ti and one Os atom. The V–Os bond length is 2.22 Å. Os is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1676156
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Sn atoms to form distorted MgMg5Sn7 cuboctahedra that share corners with nine equivalent MgMg5Sn7 cuboctahedra, corners with nine equivalent SnMg8Sn4 cuboctahedra, edges with eight SnMg7Sn5 cuboctahedra, edges with ten MgMg5Sn7 cuboctahedra, faces with nine MgMg5Sn7 cuboctahedra, and faces with eleven SnMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.24–3.28 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with eighteen SnMg7Sn5 cuboctahedra, edges with four equivalent SnMg8Sn4 cuboctahedra, edges with fourteen MgMg5Sn7 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.23–3.29 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg and four Sn atoms to form distorted SnMg8Sn4 cuboctahedra that share corners with eighteen equivalent MgMg5Sn7 cuboctahedra, edges with four equivalent MgMg4Sn8 cuboctahedra, edges with fourteen SnMg7Sn5 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg8Sn4 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra. There are two shorter (3.24 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg7Sn5 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra.
DOI: 10.17188/1676157
title: Materials Data on Nd2GaAg by Materials Project

description: Nd2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Nd–Ag bond lengths are 3.24 Å. All Nd–Ga bond lengths are 3.24 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1676158
title: Materials Data on BaLa3Mn4O12 by Materials Project

description: BaLa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ba–O bond lengths are 2.88 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.71 Å) and eight longer (2.80 Å) La–O bond lengths. Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1676159
title: Materials Data on Ba6Os2N6O by Materials Project

description: Ba6Os2N6O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- and one O2- atom to form a mixture of distorted corner, edge, and face-sharing BaN5O pentagonal pyramids. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. The Ba–O bond length is 2.74 Å. Os4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Os–N bond lengths are 1.83 Å. N3- is bonded to five equivalent Ba2+ and one Os4+ atom to form distorted NBa5Os octahedra that share corners with two equivalent OBa6 octahedra, corners with six equivalent NBa5Os octahedra, edges with eight equivalent NBa5Os octahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 12–70°. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with twelve equivalent NBa5Os octahedra and faces with six equivalent NBa5Os octahedra. The corner-sharing octahedra tilt angles range from 50–70°.
DOI: 10.17188/1676160
title: Materials Data on Na5V36O88 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: 10.17188/1676163
title: Materials Data on Co(PO3)4 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: 10.17188/1676164
title: Materials Data on Li2CoSn(PO4)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: 10.17188/1676165
title: Materials Data on K3CoO2 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