cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678270
title: Materials Data on Cd3Hg by Materials Project

description: HgCd3 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hg is bonded to six equivalent Hg and six equivalent Cd atoms to form HgCd6Hg6 cuboctahedra that share corners with six equivalent HgCd6Hg6 cuboctahedra, corners with twelve equivalent CdCd12 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve equivalent CdCd9Hg3 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Hg–Hg bond lengths are 3.14 Å. All Hg–Cd bond lengths are 3.39 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent HgCd6Hg6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent HgCd6Hg6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Hg and nine Cd atoms to form CdCd9Hg3 cuboctahedra that share corners with eighteen equivalent CdCd9Hg3 cuboctahedra, edges with six equivalent HgCd6Hg6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with six equivalent HgCd6Hg6 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1678271
title: Materials Data on Rb2TiCr2(MoO4)6 by Materials Project

description: Rb2TiCr2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.29–3.44 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There is two shorter (1.93 Å) and four longer (1.97 Å) Ti–O bond length. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom.
DOI: 10.17188/1678273
title: Materials Data on Li3FeF5 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: 10.17188/1678275
title: Materials Data on Li2CrO3 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: 10.17188/1678276
title: Materials Data on Ba2CuAg3(SnS4)2 by Materials Project

description: Ba2Ag3Cu(SnS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.43 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.03 Å. In the second Ag1+ site, Ag1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.03 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–2.87 Å. Cu1+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.43–2.45 Å. In the second Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, two Ag1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+, two Ag1+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ag1+, one Cu1+, and one Sn4+ atom.
DOI: 10.17188/1678277
title: Materials Data on VOF 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: 10.17188/1678279
title: Materials Data on Cs3P(SeO6)2 by Materials Project

description: Cs3P(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.69 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.57 Å. In the third Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.51 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the second O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to three Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom.
DOI: 10.17188/1678280
title: Materials Data on V3S5 by Materials Project

description: V3S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of V–S bond distances ranging from 2.32–2.42 Å. In the second V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–S bond distances ranging from 2.30–2.45 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.38 Å) and four longer (2.40 Å) V–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four V+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.33+ atoms.
DOI: 10.17188/1678281
title: Materials Data on BeCl2 by Materials Project

description: BeCl2 crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of twelve beryllium molecules and eight hydrochloride hydrochloride hydrochloride molecules.
DOI: 10.17188/1678283
title: Materials Data on BiAsO2 by Materials Project

description: BiAsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Bi1+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Bi–O bond lengths. As3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All As–O bond lengths are 2.30 Å. O2- is bonded to three equivalent Bi1+ and two equivalent As3+ atoms to form a mixture of distorted edge and corner-sharing OBi3As2 trigonal bipyramids.
DOI: 10.17188/1678284
title: Materials Data on TbErTe2 by Materials Project

description: ErTbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to six Te atoms to form ErTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with four equivalent ErTe6 octahedra, and edges with eight equivalent TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Te bond lengths. Tb is bonded to six Te atoms to form TbTe6 octahedra that share corners with six equivalent TbTe6 octahedra, edges with four equivalent TbTe6 octahedra, and edges with eight equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.08 Å) Tb–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Er and four equivalent Tb atoms to form a mixture of edge and corner-sharing TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Er and two equivalent Tb atoms to form TeTb2Er4 octahedra that share corners with six equivalent TeTb2Er4 octahedra and edges with twelve TeTb4Er2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1678285
title: Materials Data on Ga2S3 by Materials Project

description: Ga2S3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1678286
title: Materials Data on TeH4C2(NCl)6 by Materials Project

description: (CN3H2)2TeCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and one TeCl6 cluster. In the TeCl6 cluster, Te4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.55 Å) and four longer (2.56 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1678287
title: Materials Data on SbCN2OF3 by Materials Project

description: CSbN2OF3 is beta Np structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CSbN2OF3 clusters. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–1.98 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+, one N1-, and one F1- atom. The N–F bond length is 2.95 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one N1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1678288
title: Materials Data on Fe3OF5 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: 10.17188/1678289
title: Materials Data on La2MgS4 by Materials Project

description: MgLa2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.57 Å. La3+ is bonded to six equivalent S2- atoms to form LaS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent LaS6 octahedra. All La–S bond lengths are 2.89 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent La3+ atoms.
DOI: 10.17188/1678290
title: Materials Data on Ba5Tm8Ni4O21 by Materials Project

description: Ba5Tm8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.84 Å) and eight longer (2.90 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with three TmO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five TmO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Tm–O bond distances ranging from 2.25–2.38 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four TmO7 pentagonal bipyramids, edges with three TmO7 pentagonal bipyramids, and a faceface with one TmO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Tm3+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Tm3+, and one Ni2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tm3+ atoms to form distorted corner-sharing OBa2Tm4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Tm3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4TmNi octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1678291
title: Materials Data on Ba2Sb2O5 by Materials Project

description: Ba2Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with four equivalent BaO6 octahedra, edges with two equivalent BaO7 pentagonal bipyramids, and an edgeedge with one SbO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.72–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent SbO4 trigonal pyramids, edges with two equivalent BaO6 octahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are four shorter (2.71 Å) and two longer (2.81 Å) Ba–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 trigonal pyramids that share corners with four equivalent BaO6 octahedra, corners with two equivalent BaO7 pentagonal bipyramids, corners with two equivalent SbO4 trigonal pyramids, and an edgeedge with one BaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.95 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Sb3+ atoms.