cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742315
title: Materials Data on CsTi2P3(O5F2)2 by Materials Project

description: CsTi2P3(O5F2)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. All Cs–O bond lengths are 3.58 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.20 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. The Ti–F bond length is 1.84 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 27–28°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 25–27°. All P–O bond lengths are 1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ti4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ti4+ atom.
DOI: 10.17188/1742316
title: Materials Data on TbSm by Materials Project

description: TbSm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Sm atoms to form TbTb6Sm6 cuboctahedra that share corners with eighteen equivalent TbTb6Sm6 cuboctahedra, edges with six equivalent TbTb6Sm6 cuboctahedra, edges with twelve equivalent SmTb6Sm6 cuboctahedra, faces with eight equivalent TbTb6Sm6 cuboctahedra, and faces with twelve equivalent SmTb6Sm6 cuboctahedra. All Tb–Tb bond lengths are 3.64 Å. All Tb–Sm bond lengths are 3.61 Å. Sm is bonded to six equivalent Tb and six equivalent Sm atoms to form SmTb6Sm6 cuboctahedra that share corners with eighteen equivalent SmTb6Sm6 cuboctahedra, edges with six equivalent SmTb6Sm6 cuboctahedra, edges with twelve equivalent TbTb6Sm6 cuboctahedra, faces with eight equivalent SmTb6Sm6 cuboctahedra, and faces with twelve equivalent TbTb6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.64 Å.
DOI: 10.17188/1742317
title: Materials Data on Mn2SbTe 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: 10.17188/1742318
title: Materials Data on Rb2Ni3S4 by Materials Project

description: Rb2Ni3S4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.58 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.22 Å. S2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Ni2+ atoms.
DOI: 10.17188/1742319
title: Materials Data on Lu5Ga3 by Materials Project

description: Lu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.96–3.19 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.97–3.08 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.11 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.98–3.15 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Lu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Lu and one Ga atom. The Ga–Ga bond length is 2.92 Å.
DOI: 10.17188/1742320
title: Materials Data on VWO4 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: 10.17188/1742321
title: Materials Data on LiRe3 by Materials Project

description: LiRe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to fourteen Re atoms. There are a spread of Li–Re bond distances ranging from 2.64–3.07 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to fourteen Re atoms. There are a spread of Li–Re bond distances ranging from 2.64–3.07 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to four Li and four Re atoms to form a mixture of distorted corner, edge, and face-sharing ReLi4Re4 tetrahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to six Li and eight equivalent Re atoms. In the third Re site, Re is bonded in a 8-coordinate geometry to six Li and eight equivalent Re atoms.
DOI: 10.17188/1742322
title: Materials Data on Mg64Si32Bi by Materials Project

description: Mg64Si32Bi crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.76 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.81 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.74–2.78 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Si and one Bi atom. There are one shorter (2.60 Å) and three longer (2.82 Å) Mg–Si bond lengths. The Mg–Bi bond length is 2.97 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1742323
title: Materials Data on CoSn2H12(OF)6 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: 10.17188/1742324
title: Materials Data on AcSm3 by Materials Project

description: AcSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Sm atoms to form AcSm12 cuboctahedra that share corners with six equivalent AcSm12 cuboctahedra, corners with twelve SmAc4Sm8 cuboctahedra, edges with eighteen SmAc4Sm8 cuboctahedra, faces with eight equivalent AcSm12 cuboctahedra, and faces with twelve SmAc4Sm8 cuboctahedra. There are six shorter (3.73 Å) and six longer (3.76 Å) Ac–Sm bond lengths. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the second Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the third Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are one shorter (3.63 Å) and one longer (3.82 Å) Sm–Sm bond lengths.
DOI: 10.17188/1742325
title: Materials Data on YbCd2In by Materials Project

description: YbCd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Cd and six equivalent In atoms. All Yb–Cd bond lengths are 3.16 Å. All Yb–In bond lengths are 3.65 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent In atoms. All Cd–In bond lengths are 3.16 Å. In is bonded in a 8-coordinate geometry to six equivalent Yb and eight equivalent Cd atoms.
DOI: 10.17188/1742326
title: Materials Data on TmCdCu4 by Materials Project

description: TmCu4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Cd atoms. All Tm–Cu bond lengths are 2.97 Å. All Tm–Cd bond lengths are 3.10 Å. Cu is bonded to three equivalent Tm, six equivalent Cu, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing CuTm3Cd3Cu6 cuboctahedra. There are three shorter (2.52 Å) and three longer (2.55 Å) Cu–Cu bond lengths. All Cu–Cd bond lengths are 2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Cu atoms.
DOI: 10.17188/1742328
title: Materials Data on EuTe2Pb by Materials Project

description: EuPbTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to six Te2- atoms to form EuTe6 octahedra that share corners with six equivalent EuTe6 octahedra, edges with four equivalent EuTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.28 Å) and four longer (3.30 Å) Eu–Te bond lengths. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent EuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.28 Å) and four longer (3.30 Å) Pb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Eu2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TeEu2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Eu2+ and two equivalent Pb2+ atoms to form TeEu4Pb2 octahedra that share corners with six equivalent TeEu4Pb2 octahedra and edges with twelve TeEu2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742330
title: Materials Data on GdErHg2 by Materials Project

description: ErGdHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Er–Hg bond lengths are 3.23 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Gd–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.
DOI: 10.17188/1742331
title: Materials Data on SrHo2Al2O7 by Materials Project

description: Ho2SrAl2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are four shorter (2.63 Å) and eight longer (2.80 Å) Sr–O bond lengths. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.67 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five equivalent AlO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Ho3+, and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Ho3+ and one Al3+ atom.
DOI: 10.17188/1742332
title: Materials Data on U3Ga2Ge3 by Materials Project

description: U3Ga2Ge3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to three equivalent Ga and five Ge atoms. There are one shorter (3.04 Å) and two longer (3.08 Å) U–Ga bond lengths. There are a spread of U–Ge bond distances ranging from 2.94–3.13 Å. In the second U site, U is bonded in a 2-coordinate geometry to four equivalent Ga and six Ge atoms. All U–Ga bond lengths are 3.13 Å. There are two shorter (2.77 Å) and four longer (3.00 Å) U–Ge bond lengths. Ga is bonded in a 8-coordinate geometry to five U and three equivalent Ge atoms. There are two shorter (2.66 Å) and one longer (2.72 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five U and three equivalent Ga atoms. In the second Ge site, Ge is bonded to six U atoms to form corner-sharing GeU6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°.
DOI: 10.17188/1742333
title: Materials Data on CsSb4F13 by Materials Project

description: CsSb4F13 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two CsSb4F13 ribbons oriented in the (0, 0, 1) direction. Cs1+ is bonded in a distorted body-centered cubic geometry to ten F1- atoms. There are eight shorter (3.12 Å) and two longer (3.50 Å) Cs–F bond lengths. Sb3+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, four equivalent Sb3+, and eight equivalent F1- atoms. All F–F bond lengths are 2.78 Å. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Sb3+, and one F1- atom.
DOI: 10.17188/1742334
title: Materials Data on CsRb2RhF6 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: 10.17188/1742336
title: Materials Data on LiFe2O3F 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: 10.17188/1742337
title: Materials Data on TiCrCuSe4 by Materials Project

description: TiCrCuSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.58 Å) Ti–Se bond lengths. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent TiSe6 octahedra. All Cr–Se bond lengths are 2.55 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent TiSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Cu–Se bond lengths are 2.39 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu1+ atom.
DOI: 10.17188/1742338
title: Materials Data on NdCO4 by Materials Project

description: NdCO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Nd atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Nd and one C atom.
DOI: 10.17188/1742339
title: Materials Data on CaLa2ZrO6 by Materials Project

description: CaLa2ZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.17 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent ZrO6 octahedra. All La–O bond lengths are 2.99 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.06 Å. O2- is bonded in a distorted linear geometry to one Ca2+, four equivalent La3+, and one Zr4+ atom.
DOI: 10.17188/1742340
title: Materials Data on Sm3(SiRu)2 by Materials Project

description: Sm3Ru2Si2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to four equivalent Ru and five Si atoms. There are two shorter (3.06 Å) and two longer (3.19 Å) Sm–Ru bond lengths. There are a spread of Sm–Si bond distances ranging from 2.99–3.36 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four equivalent Ru and five Si atoms. There are a spread of Sm–Ru bond distances ranging from 2.86–3.09 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.55 Å. Ru is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Ru–Si bond distances ranging from 2.50–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Sm and two equivalent Ru atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four equivalent Ru atoms.
DOI: 10.17188/1742343
title: Materials Data on Sr3BN3 by Materials Project

description: Sr3BN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five equivalent N3- atoms. There are a spread of Sr–N bond distances ranging from 2.45–3.03 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.54 Å. N3- is bonded in a 1-coordinate geometry to five equivalent Sr2+ and one B3+ atom.