cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700995
title: Materials Data on Te4Pb5Se by Materials Project

description: Pb5Te4Se is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to five Te2- and one Se2- atom to form a mixture of corner and edge-sharing PbTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.36 Å) Pb–Te bond lengths. The Pb–Se bond length is 3.22 Å. In the third Pb2+ site, Pb2+ is bonded to two Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. In the fourth Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share a cornercorner with one SePb6 octahedra, corners with five TePb6 octahedra, and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.31 Å) Te–Pb bond lengths. Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent TePb6 octahedra, corners with four equivalent SePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1700996
title: Materials Data on ZnFeS2 by Materials Project

description: FeZnS2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SZnFe3 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.
DOI: 10.17188/1700997
title: Materials Data on Li5Co2Cu3O10 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: 10.17188/1700999
title: Materials Data on KRuO2 by Materials Project

description: KRuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form edge-sharing KO6 octahedra. There are four shorter (2.57 Å) and two longer (2.96 Å) K–O bond lengths. Ru3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.99 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ru3+ atoms.
DOI: 10.17188/1701000
title: Materials Data on Mn(HO)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: 10.17188/1701001
title: Materials Data on Th2Sc(B2C)3 by Materials Project

description: ScTh2(B2C)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one scandium molecule and one Th2(B2C)3 framework. In the Th2(B2C)3 framework, Th4+ is bonded to six equivalent C+3.67- atoms to form a mixture of distorted corner, edge, and face-sharing ThC6 pentagonal pyramids. All Th–C bond lengths are 2.62 Å. B is bonded in a distorted single-bond geometry to one C+3.67- atom. The B–C bond length is 1.51 Å. C+3.67- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B atoms.
DOI: 10.17188/1701002
title: Materials Data on Mn3P6WO24 by Materials Project

description: WMn3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.94 Å) W–O bond length. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.93 Å) Mn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom.
DOI: 10.17188/1701003
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn 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 Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with eight MgMg5Ti7 cuboctahedra, corners with ten TiMg7Ti5 cuboctahedra, edges with eight TiMg6Ti6 cuboctahedra, edges with ten MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. There are a spread of Mg–Ti bond distances ranging from 3.02–3.37 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six MgMg5Ti7 cuboctahedra, corners with twelve TiMg6Ti6 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.21 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg7Ti5 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.93 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with eight TiMg7Ti5 cuboctahedra, corners with ten MgMg5Ti7 cuboctahedra, edges with eight MgMg5Ti7 cuboctahedra, edges with ten TiMg6Ti6 cuboctahedra, faces with nine TiMg6Ti6 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.58–3.16 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with eight equivalent MgMg6Ti6 cuboctahedra, corners with ten TiMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg6Ti6 cuboctahedra.
DOI: 10.17188/1701004
title: Materials Data on Na2Cu3O4 by Materials Project

description: Na2Cu3O4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.35 Å) and two longer (2.71 Å) Na–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Cu2+ atoms.
DOI: 10.17188/1701007
title: Materials Data on LiYPd2 by Materials Project

description: LiYPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiYPd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.59 Å. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.39 Å. Pd is bonded in a linear geometry to one Li and one Y atom.
DOI: 10.17188/1701008
title: Materials Data on Ba2NdPuO6 by Materials Project

description: Ba2PuNdO6 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 PuO6 octahedra, and faces with four equivalent NdO6 octahedra. All Ba–O bond lengths are 3.16 Å. Pu5+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.13 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.33 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu5+, and one Nd3+ atom.
DOI: 10.17188/1701009
title: Materials Data on HoGa3Ru by Materials Project

description: HoRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Ho–Ru bond lengths are 3.21 Å. There are eight shorter (2.95 Å) and two longer (3.21 Å) Ho–Ga bond lengths. Ru is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted RuHo4Ga8 cuboctahedra that share corners with four equivalent RuHo4Ga8 cuboctahedra, edges with four equivalent GaHo6 octahedra, and faces with eight equivalent RuHo4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ho atoms to form GaHo6 octahedra that share corners with six equivalent GaHo6 octahedra and edges with twelve equivalent RuHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ho, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1701010
title: Materials Data on Na2CoAgF6 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: 10.17188/1701011
title: Materials Data on NbCrO4 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: 10.17188/1701012
title: Materials Data on Nd4CuNiO8 by Materials Project

description: Nd4NiCuO8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.98 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.91–2.24 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and one Cu2+ atom.
DOI: 10.17188/1701013
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi10Mg2 cuboctahedra, corners with fourteen equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.08 Å. There are two shorter (3.05 Å) and one longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with fourteen equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.
DOI: 10.17188/1701014
title: Materials Data on LaFe5H7 by Materials Project

description: LaFe5H7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.38–2.77 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent H atoms to form distorted corner-sharing FeH4 tetrahedra. All Fe–H bond lengths are 1.71 Å. In the second Fe site, Fe is bonded to five H atoms to form distorted FeH5 trigonal bipyramids that share corners with two equivalent FeH4 tetrahedra and corners with three equivalent FeH5 trigonal bipyramids. There are a spread of Fe–H bond distances ranging from 1.70–1.92 Å. In the third Fe site, Fe is bonded in a distorted T-shaped geometry to three H atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two equivalent La and four Fe atoms to form distorted HLa2Fe4 octahedra that share corners with two equivalent HLa2Fe4 octahedra, corners with twenty HLa2Fe2 tetrahedra, and edges with four equivalent HLa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two equivalent La and two equivalent Fe atoms to form distorted HLa2Fe2 tetrahedra that share corners with two equivalent HLa2Fe4 octahedra, corners with fourteen HLa2Fe2 tetrahedra, edges with two equivalent HLa2Fe4 octahedra, and edges with three HLa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the third H site, H is bonded to one La and three Fe atoms to form distorted HLaFe3 tetrahedra that share corners with four equivalent HLa2Fe4 octahedra, corners with ten HLa2Fe2 tetrahedra, and edges with two HLa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 47–92°.
DOI: 10.17188/1701016
title: Materials Data on K2CuH4 by Materials Project

description: K2CuH4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of K–H bond distances ranging from 2.66–3.10 Å. Cu2+ is bonded to six H1- atoms to form corner-sharing CuH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.66 Å) and four longer (1.94 Å) Cu–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Cu2+ atom. In the second H1- site, H1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing HK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701018
title: Materials Data on Cs3PdF6 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: 10.17188/1701019
title: Materials Data on K4MnO4 by Materials Project

description: K4MnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.21 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.64–2.73 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent MnO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. Mn4+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, and an edgeedge with one KO5 trigonal bipyramid. There is three shorter (1.83 Å) and one longer (1.84 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Mn4+ atom to form distorted edge-sharing OK5Mn octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mn4+ atom.
DOI: 10.17188/1701021
title: Materials Data on YCu by Materials Project

description: YCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Y–Cu bond distances ranging from 2.87–3.04 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.64 Å.
DOI: 10.17188/1701022
title: Materials Data on PmErZn2 by Materials Project

description: ErPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.12 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.12 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.
DOI: 10.17188/1701023
title: Materials Data on LiFe(SiO3)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