cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680083
title: Materials Data on Cs3H(SeO4)2 by Materials Project

description: Cs3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.28 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.
DOI: 10.17188/1680084
title: Materials Data on Ho5Ir3 by Materials Project

description: Ho5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to five Ir atoms to form distorted HoIr5 trigonal bipyramids that share corners with four equivalent HoIr4 tetrahedra, corners with eleven equivalent HoIr5 trigonal bipyramids, an edgeedge with one HoIr4 tetrahedra, edges with six equivalent HoIr5 trigonal bipyramids, and faces with two equivalent HoIr5 trigonal bipyramids. There are a spread of Ho–Ir bond distances ranging from 2.88–3.12 Å. In the second Ho site, Ho is bonded to four equivalent Ir atoms to form HoIr4 tetrahedra that share corners with sixteen equivalent HoIr5 trigonal bipyramids, edges with two equivalent HoIr4 tetrahedra, and edges with four equivalent HoIr5 trigonal bipyramids. All Ho–Ir bond lengths are 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Ho atoms.
DOI: 10.17188/1680085
title: Materials Data on MnZnPd2 by Materials Project

description: MnPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.68 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1680086
title: Materials Data on BiIO4 by Materials Project

description: BiOIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one BiOIO3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1680088
title: Materials Data on KRbHg2 by Materials Project

description: RbKHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbKHg2 ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent Hg atoms. Both Rb–Hg bond lengths are 3.77 Å. K is bonded in a linear geometry to two equivalent Hg atoms. Both K–Hg bond lengths are 3.67 Å. Hg is bonded in a linear geometry to one Rb and one K atom.
DOI: 10.17188/1680090
title: Materials Data on Er4CdIr by Materials Project

description: Er4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Er–Ir bond lengths are 2.80 Å. All Er–Cd bond lengths are 3.41 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 2.79 Å. Both Er–Cd bond lengths are 3.47 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 3.45 Å. Both Er–Cd bond lengths are 3.23 Å. Ir is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.
DOI: 10.17188/1680091
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Zn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.85 Å) and four longer (2.98 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to two equivalent Zn atoms to form distorted corner-sharing MgZn2 cuboctahedra. Both Mg–Zn bond lengths are 2.96 Å. Zn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1680092
title: Materials Data on Rb(CoP)2 by Materials Project

description: Rb(CoP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Rb–P bond lengths are 3.48 Å. Co+2.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.20 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Co+2.50+ atoms.
DOI: 10.17188/1680093
title: Materials Data on CaP2H8(CO3)2 by Materials Project

description: CaP2H8(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP2H8(CO3)2 sheets oriented in the (1, 0, 0) direction. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent PCO3 tetrahedra and edges with two equivalent CaO6 octahedra. There are four shorter (2.41 Å) and two longer (2.44 Å) Ca–O bond lengths. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–66°. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom.
DOI: 10.17188/1680094
title: Materials Data on Ca3Nb3N5 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: 10.17188/1680096
title: Materials Data on Ba4YCu(WO6)2 by Materials Project

description: Ba4YCu(WO6)2 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 YO6 octahedra, faces with two equivalent CuO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.25 Å) Y–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (1.98 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.00 Å) W–O bond length. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.27 Å) and two longer (2.31 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one W6+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4CuW octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one W6+ atom.
DOI: 10.17188/1680097
title: Materials Data on PrAlNi by Materials Project

description: PrNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.94 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are two shorter (3.23 Å) and four longer (3.28 Å) Pr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. All Ni–Al bond lengths are 2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Al atoms. All Ni–Al bond lengths are 2.82 Å. Al is bonded to six equivalent Pr, four Ni, and two equivalent Al atoms to form a mixture of distorted face, edge, and corner-sharing AlPr6Al2Ni4 cuboctahedra. Both Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1680098
title: Materials Data on K5BaNbAs4 by Materials Project

description: K5BaNbAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.82 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.45 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.52 Å. In the fifth K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 trigonal pyramids that share corners with two equivalent NbAs4 tetrahedra, corners with two equivalent KAs4 trigonal pyramids, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.46 Å. Ba2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Ba–As bond distances ranging from 3.34–3.55 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with two equivalent KAs4 trigonal pyramids and an edgeedge with one KAs4 trigonal pyramid. There are a spread of Nb–As bond distances ranging from 2.51–2.54 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five K1+, two equivalent Ba2+, and one Nb5+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six K1+, one Ba2+, and one Nb5+ atom.
DOI: 10.17188/1680100
title: Materials Data on BeGePt2 by Materials Project

description: BePt2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2Ge ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.18 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Ge2+ atom. The Pt–Ge bond length is 2.29 Å. Ge2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1680101
title: Materials Data on K5U2O4F9 by Materials Project

description: K5U2O4F9 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two O2- and three F1- atoms to form distorted KO2F3 trigonal bipyramids that share corners with three equivalent UO2F5 pentagonal bipyramids, an edgeedge with one UO2F5 pentagonal bipyramid, and an edgeedge with one KO2F3 trigonal bipyramid. There are one shorter (2.63 Å) and one longer (2.88 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.83 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The K–O bond length is 3.18 Å. There are a spread of K–F bond distances ranging from 2.52–3.14 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 2.90 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) K–F bond lengths. U6+ is bonded to two O2- and five F1- atoms to form distorted UO2F5 pentagonal bipyramids that share a cornercorner with one UO2F5 pentagonal bipyramid, corners with three equivalent KO2F3 trigonal bipyramids, and an edgeedge with one KO2F3 trigonal bipyramid. There is one shorter (1.84 Å) and one longer (1.85 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.23–2.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one U6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one U6+ atom. In the second F1- site, F1- is bonded to three K1+ and one U6+ atom to form a mixture of distorted edge and corner-sharing FK3U trigonal pyramids. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U6+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one U6+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one U6+ atom.
DOI: 10.17188/1680102
title: Materials Data on PrAlPd2 by Materials Project

description: PrPd2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Al atoms. There are a spread of Pr–Pd bond distances ranging from 3.08–3.36 Å. There are two shorter (3.18 Å) and one longer (3.22 Å) Pr–Al bond lengths. Pd is bonded in a 12-coordinate geometry to four equivalent Pr and three equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.67 Å. Al is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.
DOI: 10.17188/1680103
title: Materials Data on Sc(Ga5Mo)8 by Materials Project

description: Sc(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Sc–Mo bond lengths are 3.07 Å. All Sc–Ga bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Sc and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.68 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.79 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Sc, two Mo, and five Ga atoms.
DOI: 10.17188/1680104
title: Materials Data on LiSmSn2 by Materials Project

description: LiSmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. All Li–Sm bond lengths are 3.45 Å. There are a spread of Li–Sn bond distances ranging from 2.50–2.68 Å. Sm is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.39–3.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Sm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Sm atoms to form a mixture of distorted edge and face-sharing SnLi4Sm4 tetrahedra.
DOI: 10.17188/1680105
title: Materials Data on MgPd3 by Materials Project

description: MgPd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pd atoms to form MgPd12 cuboctahedra that share corners with four equivalent MgPd12 cuboctahedra, corners with twenty-four PdMg4Pd8 cuboctahedra, edges with eight equivalent MgPd12 cuboctahedra, edges with eight equivalent PdMg4Pd4 cuboctahedra, faces with four equivalent MgPd12 cuboctahedra, and faces with six equivalent PdMg4Pd8 cuboctahedra. There are eight shorter (2.80 Å) and four longer (2.84 Å) Mg–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mg and eight equivalent Pd atoms to form distorted PdMg4Pd8 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with twenty PdMg4Pd8 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, faces with four equivalent PdMg4Pd8 cuboctahedra, and faces with six equivalent MgPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to four equivalent Mg and four equivalent Pd atoms to form distorted PdMg4Pd4 cuboctahedra that share corners with eight equivalent MgPd12 cuboctahedra, corners with sixteen PdMg4Pd8 cuboctahedra, edges with four equivalent MgPd12 cuboctahedra, edges with sixteen PdMg4Pd8 cuboctahedra, and faces with six equivalent PdMg4Pd4 cuboctahedra.
DOI: 10.17188/1680106
title: Materials Data on Ni21(GeB3)2 by Materials Project

description: Ni21(B3Ge)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to three equivalent B and one Ge atom to form a mixture of distorted corner and edge-sharing NiGeB3 tetrahedra. All Ni–B bond lengths are 2.09 Å. The Ni–Ge bond length is 2.38 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms. Ge is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms.
DOI: 10.17188/1680107
title: Materials Data on La2Ti2CrO9 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: 10.17188/1680108
title: Materials Data on Li4Cr3CoO8 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