cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731914
title: Materials Data on Sb2O3 by Materials Project

description: Sb2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms.
DOI: 10.17188/1731915
title: Materials Data on La3BeAlS7 by Materials Project

description: BeLa3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.44 Å. Al3+ is bonded to six equivalent S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.47 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1731916
title: Materials Data on PrSbPd by Materials Project

description: PrPdSb crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to one Pr, six equivalent Pd, and six equivalent Sb atoms. The Pr–Pr bond length is 3.21 Å. There are three shorter (3.15 Å) and three longer (3.48 Å) Pr–Pd bond lengths. There are three shorter (3.32 Å) and three longer (3.63 Å) Pr–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Pd, and one Sb atom. All Pd–Pd bond lengths are 2.97 Å. The Pd–Sb bond length is 2.91 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Pr, one Pd, and three equivalent Sb atoms. All Sb–Sb bond lengths are 2.94 Å.
DOI: 10.17188/1731917
title: Materials Data on Ca2CrFeO5 by Materials Project

description: Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.10 Å) Cr–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1731918
title: Materials Data on Na2LiFePCO7 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: 10.17188/1731919
title: Materials Data on TaSN 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: 10.17188/1731920
title: Materials Data on Gd2Sc3Ge4 by Materials Project

description: Gd2Sc3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded to seven Ge atoms to form distorted GdGe7 pentagonal bipyramids that share corners with four equivalent ScGe6 octahedra, corners with six equivalent GdGe7 pentagonal bipyramids, edges with two equivalent GdGe7 pentagonal bipyramids, faces with two equivalent ScGe6 octahedra, and faces with three equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Gd–Ge bond distances ranging from 2.96–3.21 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Ge atoms to form ScGe6 octahedra that share corners with four equivalent ScGe6 octahedra, corners with eight equivalent GdGe7 pentagonal bipyramids, and faces with four equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sc–Ge bond distances ranging from 2.82–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.76–2.91 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.90 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Ge atom.
DOI: 10.17188/1731921
title: Materials Data on Mn7(P2O7)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: 10.17188/1731923
title: Materials Data on Yb7Ni4Sn13 by Materials Project

description: Yb7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.38 Å. There are eight shorter (3.25 Å) and four longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Yb–Ni bond lengths are 3.40 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.49 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.66 Å. There are a spread of Yb–Sn bond distances ranging from 3.34–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.88 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Yb and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Ni, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded to eight equivalent Yb and four equivalent Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.
DOI: 10.17188/1731924
title: Materials Data on Zr2CoNi by Materials Project

description: Zr2CoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent Ni atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.69 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent Ni atoms. All Zr–Co bond lengths are 2.68 Å. There are two shorter (2.75 Å) and one longer (2.76 Å) Zr–Ni bond lengths. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.64 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.
DOI: 10.17188/1731925
title: Materials Data on RbPO3 by Materials Project

description: RbPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.36 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one O2- atom. The O–O bond length is 1.26 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one O2- atom. The O–O bond length is 2.58 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two O2- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom.
DOI: 10.17188/1731926
title: Materials Data on SiH12C6(NO2)4 by Materials Project

description: Si(CH3)2(C2H3(NO2)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules, four methyl nitrocarbamate molecules, and two silicon molecules.
DOI: 10.17188/1731928
title: Materials Data on Zn3Si3(SbO6)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: 10.17188/1731929
title: Materials Data on Li3(NiO2)5 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: 10.17188/1731930
title: Materials Data on U2TeSeS2 by Materials Project

description: U2TeSeS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to two equivalent Te2-, two equivalent Se2-, and four equivalent S2- atoms. Both U–Te bond lengths are 3.05 Å. There are one shorter (3.06 Å) and one longer (3.31 Å) U–Se bond lengths. There are two shorter (2.67 Å) and two longer (2.76 Å) U–S bond lengths. In the second U4+ site, U4+ is bonded in a 6-coordinate geometry to two equivalent Te2-, two equivalent Se2-, and four equivalent S2- atoms. There are one shorter (3.31 Å) and one longer (3.39 Å) U–Te bond lengths. Both U–Se bond lengths are 2.87 Å. There are two shorter (2.74 Å) and two longer (2.78 Å) U–S bond lengths. Te2- is bonded in a 2-coordinate geometry to four U4+ and five S2- atoms. There are a spread of Te–S bond distances ranging from 3.35–3.48 Å. Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ and four equivalent Te2- atoms. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ and one Te2- atom.
DOI: 10.17188/1731931
title: Materials Data on RbLiMoO5 by Materials Project

description: RbLiMoO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Mo atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Li, and one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Li atom.
DOI: 10.17188/1731932
title: Materials Data on Li(CoO2)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: 10.17188/1731933
title: Materials Data on Cs2MoO4 by Materials Project

description: Cs2MoO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.30 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1731934
title: Materials Data on BaSrYbReO6 by Materials Project

description: BaSrYbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.96 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.96 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent ReO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.25 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Yb3+, and one Re5+ atom.
DOI: 10.17188/1731935
title: Materials Data on Co2As2O7 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: 10.17188/1731936
title: Materials Data on SmPO4 by Materials Project

description: SmPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Sm–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom.
DOI: 10.17188/1731938
title: Materials Data on Pu2Si4Mo3 by Materials Project

description: Pu2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded to seven Si4- atoms to form distorted PuSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent PuSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent PuSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Pu–Si bond distances ranging from 2.76–2.91 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent PuSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.64–2.66 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent PuSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent PuSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent PuSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Mo–Si bond distances ranging from 2.53–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1731939
title: Materials Data on Ba2InSbO6 by Materials Project

description: Ba2InSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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 BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent InO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 2.97 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one In3+, and one Sb5+ atom.
DOI: 10.17188/1731941
title: Materials Data on KCoCu3Se4 by Materials Project

description: KCoCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.96 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.26 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded to one K1+, one Co2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeKCoCu3 trigonal bipyramids.
DOI: 10.17188/1731942
title: Materials Data on KNaMnO2 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: 10.17188/1731943
title: Materials Data on Li7Ni5O12 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