cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705255
title: Materials Data on Fe4N by Materials Project

description: Fe4N crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with six equivalent FeFe12 cuboctahedra, corners with six equivalent NFe6 octahedra, edges with twelve equivalent FeFe12 cuboctahedra, faces with twelve equivalent FeFe12 cuboctahedra, and a faceface with one NFe6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.58 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent N atoms. All Fe–N bond lengths are 1.92 Å. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with twelve equivalent FeFe12 cuboctahedra, edges with six equivalent NFe6 octahedra, and faces with two equivalent FeFe12 cuboctahedra.
DOI: 10.17188/1705256
title: Materials Data on Pr3Zn by Materials Project

description: Pr3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Pr and four equivalent Zn atoms. There are a spread of Pr–Pr bond distances ranging from 3.35–3.78 Å. There are two shorter (3.32 Å) and two longer (3.57 Å) Pr–Zn bond lengths. Zn is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing ZnPr12 cuboctahedra.
DOI: 10.17188/1705257
title: Materials Data on Ca5W(N2O)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: 10.17188/1705258
title: Materials Data on SrGePbO4 by Materials Project

description: SrPbGeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Pb2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Pb2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pb2+, and one Ge4+ atom.
DOI: 10.17188/1705259
title: Materials Data on Li2V4CuNiO12 by Materials Project

description: Li2V4NiCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.76 Å. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.75+, one Ni2+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.75+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.75+, one Ni2+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.75+, and one Ni2+ atom.
DOI: 10.17188/1705260
title: Materials Data on CePdRh2 by Materials Project

description: CeRh2Pd is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to eight equivalent Rh and four equivalent Pd atoms to form CePd4Rh8 cuboctahedra that share corners with twelve equivalent CePd4Rh8 cuboctahedra, edges with eight equivalent PdCe4Rh8 cuboctahedra, faces with four equivalent PdCe4Rh8 cuboctahedra, and faces with six equivalent CePd4Rh8 cuboctahedra. All Ce–Rh bond lengths are 2.89 Å. All Ce–Pd bond lengths are 2.94 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. Pd is bonded to four equivalent Ce and eight equivalent Rh atoms to form PdCe4Rh8 cuboctahedra that share corners with twelve equivalent PdCe4Rh8 cuboctahedra, edges with eight equivalent CePd4Rh8 cuboctahedra, faces with four equivalent CePd4Rh8 cuboctahedra, and faces with six equivalent PdCe4Rh8 cuboctahedra.
DOI: 10.17188/1705261
title: Materials Data on In4S3N2 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: 10.17188/1705262
title: Materials Data on Li4Ti4Mn4VO18 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: 10.17188/1705263
title: Materials Data on FeSO8 by Materials Project

description: FeSO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two FeSO6 clusters. In each FeSO6 cluster, Fe is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.70–1.97 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1705264
title: Materials Data on U2InPt2 by Materials Project

description: U2Pt2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (2.99 Å) U–Pt bond lengths. All U–In bond lengths are 3.43 Å. Pt is bonded in a 9-coordinate geometry to six equivalent U and two equivalent In atoms. Both Pt–In bond lengths are 3.05 Å. In is bonded to eight equivalent U and four equivalent Pt atoms to form a mixture of distorted corner and face-sharing InU8Pt4 cuboctahedra.
DOI: 10.17188/1705265
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of four CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded to six Se2- atoms to form distorted edge-sharing CeSe6 pentagonal pyramids. All Ce–Se bond lengths are 2.91 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1705266
title: Materials Data on Fe3O5F 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: 10.17188/1705267
title: Materials Data on U(Zn10Ir)2 by Materials Project

description: U(IrZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. All U–Zn bond lengths are 3.09 Å. Ir is bonded to twelve Zn atoms to form IrZn12 cuboctahedra that share corners with six equivalent IrZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ir cuboctahedra, and faces with six equivalent ZnUZn10Ir cuboctahedra. There are six shorter (2.53 Å) and six longer (2.83 Å) Ir–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ir and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ir, and ten Zn atoms to form distorted ZnUZn10Ir cuboctahedra that share corners with fifteen equivalent ZnUZn10Ir cuboctahedra, edges with two equivalent ZnUZn10Ir cuboctahedra, edges with three equivalent IrZn12 cuboctahedra, a faceface with one IrZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ir cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.94 Å.
DOI: 10.17188/1705268
title: Materials Data on Ca2P3Pb3ClO12 by Materials Project

description: Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.84 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.66 Å. Both Pb–Cl bond lengths are 3.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Pb2+, and one P5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.
DOI: 10.17188/1705269
title: Materials Data on Mn3(SeO3)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: 10.17188/1705270
title: Materials Data on Ho2SnAu2 by Materials Project

description: Ho2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.93 Å) and four longer (3.08 Å) Ho–Au bond lengths. All Ho–Sn bond lengths are 3.52 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.96 Å) and four longer (3.01 Å) Ho–Au bond lengths. All Ho–Sn bond lengths are 3.45 Å. Au is bonded in a 8-coordinate geometry to six Ho and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.13 Å. Sn is bonded to eight Ho and four equivalent Au atoms to form a mixture of distorted face and corner-sharing SnHo8Au4 cuboctahedra.
DOI: 10.17188/1705271
title: Materials Data on Er2V2O7 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: 10.17188/1705272
title: Materials Data on VGa2O5 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: 10.17188/1705273
title: Materials Data on KNaSi5SnO16 by Materials Project

description: KNaSnSi5O16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.90–3.21 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent SnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.07 Å) and four longer (2.08 Å) Sn–O bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SnO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to one K and two equivalent Na atoms.
DOI: 10.17188/1705274
title: Materials Data on RbSr2Cl5 by Materials Project

description: RbSr2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.90–3.10 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two equivalent Sr2+ atoms to form distorted ClRb2Sr2 tetrahedra that share corners with four equivalent ClRb2Sr3 square pyramids, corners with six ClRb2Sr2 tetrahedra, corners with two equivalent ClRb2Sr3 trigonal bipyramids, an edgeedge with one ClRb2Sr3 square pyramid, an edgeedge with one ClRb2Sr2 tetrahedra, and edges with two equivalent ClRb2Sr3 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sr2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted ClRb2Sr3 trigonal bipyramids that share corners with four equivalent ClRb2Sr3 square pyramids, corners with four ClRb2Sr2 tetrahedra, corners with four equivalent ClRb2Sr3 trigonal bipyramids, an edgeedge with one ClRb2Sr3 square pyramid, edges with four ClSr4 tetrahedra, and a faceface with one ClRb2Sr3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted ClRb2Sr3 square pyramids that share corners with eight ClRb2Sr2 tetrahedra, corners with four equivalent ClRb2Sr3 trigonal bipyramids, edges with two equivalent ClRb2Sr3 square pyramids, edges with two ClRb2Sr2 tetrahedra, an edgeedge with one ClRb2Sr3 trigonal bipyramid, and a faceface with one ClRb2Sr3 trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with four equivalent ClRb2Sr3 square pyramids, corners with six ClRb2Sr2 tetrahedra, corners with two equivalent ClRb2Sr3 trigonal bipyramids, an edgeedge with one ClRb2Sr3 square pyramid, an edgeedge with one ClSr4 tetrahedra, and edges with two equivalent ClRb2Sr3 trigonal bipyramids.
DOI: 10.17188/1705275
title: Materials Data on Ti4O3 by Materials Project

description: Ti4O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded to five O atoms to form a mixture of edge and corner-sharing TiO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.16 Å) Ti–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1705276
title: Materials Data on KFeCuS2 by Materials Project

description: KCuFeS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.32 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to four equivalent K1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1705279
title: Materials Data on MgZnCu by Materials Project

description: MgCuZn crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, six equivalent Cu, and six equivalent Zn atoms. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and four longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.98 Å) and four longer (2.99 Å) Mg–Zn bond lengths. Cu is bonded to six equivalent Mg, two equivalent Cu, and four equivalent Zn atoms to form CuMg6Zn4Cu2 cuboctahedra that share corners with eight equivalent ZnMg6Zn2Cu4 cuboctahedra, corners with ten equivalent CuMg6Zn4Cu2 cuboctahedra, edges with six equivalent CuMg6Zn4Cu2 cuboctahedra, faces with six equivalent CuMg6Zn4Cu2 cuboctahedra, and faces with twelve equivalent ZnMg6Zn2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. All Cu–Zn bond lengths are 2.54 Å. Zn is bonded to six equivalent Mg, four equivalent Cu, and two equivalent Zn atoms to form ZnMg6Zn2Cu4 cuboctahedra that share corners with eight equivalent CuMg6Zn4Cu2 cuboctahedra, corners with ten equivalent ZnMg6Zn2Cu4 cuboctahedra, edges with six equivalent ZnMg6Zn2Cu4 cuboctahedra, faces with six equivalent ZnMg6Zn2Cu4 cuboctahedra, and faces with twelve equivalent CuMg6Zn4Cu2 cuboctahedra. Both Zn–Zn bond lengths are 2.54 Å.
DOI: 10.17188/1705280
title: Materials Data on YbAlHg2 by Materials Project

description: YbHg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.08 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Al atoms. All Hg–Al bond lengths are 3.08 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1705281
title: Materials Data on KMoIO6 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: 10.17188/1705282
title: Materials Data on CoO2 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