cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701233
title: Materials Data on AlGa3N4 by Materials Project

description: Ga3AlN4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with ten GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.99 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four equivalent AlN4 tetrahedra and corners with eight GaN4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with ten GaN4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra. In the second N3- site, N3- is bonded to two Ga3+ and two equivalent Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra. In the third N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the fourth N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra.
DOI: 10.17188/1701234
title: Materials Data on AlCu3(MoO3)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: 10.17188/1701235
title: Materials Data on SrCa2Cu2(BiO4)2 by Materials Project

description: Bi2Ca2SrCu2O8 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.60 Å) and four longer (2.67 Å) Sr–O bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–3.10 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.42 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent BiO5 square pyramids, and edges with five equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.05–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+, one Cu2+, and one Bi3+ atom.
DOI: 10.17188/1701236
title: Materials Data on Ho2B6Ru by Materials Project

description: Ho2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.72–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. The B–B bond length is 2.12 Å.
DOI: 10.17188/1701238
title: Materials Data on Sr2FeAs2F by Materials Project

description: Sr2FeAs2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2FeAs2F ribbon oriented in the (0, 0, 1) direction. Sr2+ is bonded in a distorted linear geometry to one As3- and one F1- atom. The Sr–As bond length is 3.05 Å. The Sr–F bond length is 2.28 Å. Fe3+ is bonded in a linear geometry to two equivalent As3- atoms. Both Fe–As bond lengths are 2.46 Å. As3- is bonded in a linear geometry to one Sr2+ and one Fe3+ atom. F1- is bonded in a linear geometry to two equivalent Sr2+ atoms.
DOI: 10.17188/1701239
title: Materials Data on LiMnPO4 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: 10.17188/1701240
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1701242
title: Materials Data on LiV5O7F 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: 10.17188/1701243
title: Materials Data on Cd3B by Materials Project

description: Cd3B is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent B atoms to form CdCd8B4 cuboctahedra that share corners with twelve equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.02 Å) Cd–Cd bond lengths. All Cd–B bond lengths are 3.02 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent B atoms to form distorted CdCd8B4 cuboctahedra that share corners with four equivalent CdCd8B4 cuboctahedra, corners with eight equivalent BCd12 cuboctahedra, edges with twenty-four CdCd8B4 cuboctahedra, faces with six equivalent BCd12 cuboctahedra, and faces with twelve CdCd8B4 cuboctahedra. All Cd–B bond lengths are 2.90 Å. B is bonded to twelve Cd atoms to form distorted BCd12 cuboctahedra that share corners with four equivalent BCd12 cuboctahedra, corners with eight equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen equivalent CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra.
DOI: 10.17188/1701244
title: Materials Data on Ho2Fe3Si5 by Materials Project

description: Ho2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Ho–Si bond distances ranging from 2.76–3.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.61 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Ho3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.48 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Ho3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Ho3+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1701245
title: Materials Data on La4H9 by Materials Project

description: La4H9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to nine H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.77 Å. In the second La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the third La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. In the fourth La+2.25+ site, La+2.25+ is bonded in a distorted body-centered cubic geometry to ten H1- atoms. There are eight shorter (2.45 Å) and two longer (2.81 Å) La–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.25+ atoms to form HLa4 tetrahedra that share corners with three equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and a faceface with one HLa6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. In the second H1- site, H1- is bonded to six La+2.25+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701246
title: Materials Data on Ta10Si2MoSe8 by Materials Project

description: Ta10MoSi2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.65 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.91 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.66 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.63–2.82 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.89 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.55 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.78 Å. There are two shorter (2.64 Å) and two longer (2.72 Å) Ta–Se bond lengths. Mo is bonded to eight Ta, two equivalent Si, and two equivalent Se atoms to form face-sharing MoTa8Si2Se2 cuboctahedra. Both Mo–Si bond lengths are 2.72 Å. Both Mo–Se bond lengths are 2.74 Å. Si is bonded in a 9-coordinate geometry to eight Ta and one Mo atom. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Ta and one Mo atom.
DOI: 10.17188/1701247
title: Materials Data on Re3Ru(N3O7)2 by Materials Project

description: RuRe3O14(N2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules, four ruthenium molecules, and four Re3O14 clusters. In each Re3O14 cluster, there are two inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded to five O2- atoms to form distorted corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.18 Å. In the second Re+5.67+ site, Re+5.67+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.81 Å) Re–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re+5.67+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.27 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re+5.67+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom.
DOI: 10.17188/1701248
title: Materials Data on BN2Cl by Materials Project

description: BN2Cl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. B3+ is bonded in a 2-coordinate geometry to three N1- and two equivalent Cl1- atoms. There are a spread of B–N bond distances ranging from 1.41–1.45 Å. Both B–Cl bond lengths are 2.80 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 2-coordinate geometry to two equivalent B3+ atoms. In the second N1- site, N1- is bonded in a single-bond geometry to one B3+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.58 Å. Cl1- is bonded in a 6-coordinate geometry to two equivalent B3+, two equivalent N1-, and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 3.16 Å.
DOI: 10.17188/1701250
title: Materials Data on Li2P2WO8 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: 10.17188/1701251
title: Materials Data on KPr(PSe3)2 by Materials Project

description: KPrP2Se6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.82 Å. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.43 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.21 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Pr3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one P4+ atom.
DOI: 10.17188/1701252
title: Materials Data on Pr3Pd by Materials Project

description: Pr3Pd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Pd atoms to form distorted PrPr8Pd4 cuboctahedra that share corners with twelve equivalent PrPr8Pd4 cuboctahedra, edges with eight equivalent PrPr8Pd4 cuboctahedra, edges with eight equivalent PdPr12 cuboctahedra, faces with four equivalent PdPr12 cuboctahedra, and faces with ten equivalent PrPr8Pd4 cuboctahedra. There are four shorter (3.25 Å) and four longer (3.57 Å) Pr–Pr bond lengths. All Pr–Pd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a square co-planar geometry to eight equivalent Pr and four equivalent Pd atoms. All Pr–Pd bond lengths are 3.25 Å. Pd is bonded to twelve Pr atoms to form PdPr12 cuboctahedra that share corners with four equivalent PdPr12 cuboctahedra, edges with eight equivalent PdPr12 cuboctahedra, edges with sixteen equivalent PrPr8Pd4 cuboctahedra, faces with four equivalent PdPr12 cuboctahedra, and faces with eight equivalent PrPr8Pd4 cuboctahedra.
DOI: 10.17188/1701254
title: Materials Data on Sr2MnN2 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: 10.17188/1701255
title: Materials Data on Al4CO 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: 10.17188/1701256
title: Materials Data on Li(NiO2)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: 10.17188/1701259
title: Materials Data on LaMoO2 by Materials Project

description: LaMoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La2+ is bonded to six equivalent O2- atoms to form edge-sharing LaO6 octahedra. All La–O bond lengths are 2.53 Å. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.25 Å. O2- is bonded to three equivalent La2+ and two equivalent Mo2+ atoms to form a mixture of distorted corner and edge-sharing OLa3Mo2 trigonal bipyramids.
DOI: 10.17188/1701260
title: Materials Data on Sr3Se2(ClO3)2 by Materials Project

description: Sr3Se2(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.56 Å) and two longer (2.65 Å) Sr–O bond lengths. Both Sr–Cl bond lengths are 3.15 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se4+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1701261
title: Materials Data on Li5Co5(CuO6)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: 10.17188/1701262
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to four equivalent Mg and six Si atoms. There are four shorter (2.56 Å) and two longer (2.67 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Mg and four equivalent Si atoms.