cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272191
title: Materials Data on Cs2AgAsS4 by Materials Project

description: Cs2AgAsS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.98 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.75 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one AsS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.50–2.91 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.17–2.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one As5+ atom.
DOI: 10.17188/1272192
title: Materials Data on Li4UO5 (SG:87) 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: 10.17188/1272193
title: Materials Data on CeCrS2O (SG:12) 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: 10.17188/1272194
title: Materials Data on BaNdMn2O5 (SG:123) 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: 10.17188/1272195
title: Materials Data on CsSmSiS4 by Materials Project

description: CsSmSiS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.87 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.85–3.02 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Sm3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Si4+ atom.
DOI: 10.17188/1272196
title: Materials Data on VO2 (SG:12) 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: 10.17188/1272197
title: Materials Data on CsSbS2 by Materials Project

description: CsSbS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–3.94 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–3.13 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1272198
title: Materials Data on Cs2Sn(AuS2)2 by Materials Project

description: Cs2Sn(AuS2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent Au1+ and eight equivalent S2- atoms. Both Cs–Au bond lengths are 4.04 Å. There are a spread of Cs–S bond distances ranging from 3.67–4.09 Å. Au1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Au1+, and one Sn4+ atom.
DOI: 10.17188/1272199
title: Materials Data on Co2TeCl2O3 (SG:11) 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: 10.17188/1272200
title: Materials Data on Cs2TeOF4 by Materials Project

description: Cs2TeOF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to one O2- and eight equivalent F1- atoms. The Cs–O bond length is 3.10 Å. There are four shorter (2.97 Å) and four longer (3.54 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are two shorter (3.43 Å) and two longer (3.67 Å) Cs–O bond lengths. There are four shorter (3.27 Å) and four longer (3.36 Å) Cs–F bond lengths. Te4+ is bonded in a square pyramidal geometry to one O2- and four equivalent F1- atoms. The Te–O bond length is 1.82 Å. All Te–F bond lengths are 2.11 Å. O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Te4+ atom. F1- is bonded in a 1-coordinate geometry to four Cs1+ and one Te4+ atom.
DOI: 10.17188/1272201
title: Materials Data on MnF4 (SG:88) 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: 10.17188/1272202
title: Materials Data on TeF4 by Materials Project

description: TeF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two TeF4 ribbons oriented in the (0, 1, 0) direction. Te4+ is bonded to five F1- atoms to form distorted corner-sharing TeF5 square pyramids. There are a spread of Te–F bond distances ranging from 1.88–2.25 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1272203
title: Materials Data on Cs4IrO4 by Materials Project

description: Cs4IrO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.31 Å. Ir4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.94 Å. O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ir4+ atom.
DOI: 10.17188/1272204
title: Materials Data on CsSO3 by Materials Project

description: CsSO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.24 Å) and six longer (3.31 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.22 Å) and six longer (3.36 Å) Cs–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three Cs and one S atom.
DOI: 10.17188/1272205
title: Materials Data on Cs(MoS)3 by Materials Project

description: Cs(MoS)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent S atoms. There are three shorter (3.64 Å) and six longer (3.78 Å) Cs–S bond lengths. Mo is bonded in a distorted see-saw-like geometry to four equivalent S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. S is bonded in a 7-coordinate geometry to three equivalent Cs and four equivalent Mo atoms.
DOI: 10.17188/1272206
title: Materials Data on La2CoO4 (SG:139) 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: 10.17188/1272207
title: Materials Data on CsYbCoS3 by Materials Project

description: CsYbCoS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.04 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent YbS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with four equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are two shorter (2.79 Å) and four longer (2.81 Å) Yb–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and edges with four equivalent YbS6 octahedra. There are two shorter (2.18 Å) and two longer (2.39 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Co2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1272208
title: Materials Data on CsLiMoO4 (SG:216) 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: 10.17188/1272209
title: Materials Data on KV(SO4)2 (SG:148) 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: 10.17188/1272210
title: Materials Data on Ba2FeO4 (SG:14) 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: 10.17188/1272211
title: Materials Data on LaP5O14 by Materials Project

description: LaP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.59 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one P5+ atom.
DOI: 10.17188/1272212
title: Materials Data on AuCClO by Materials Project

description: ClAu(CO) is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ClAu(CO) clusters. Au1- is bonded in a linear geometry to one C4+ and one Cl1- atom. The Au–C bond length is 1.91 Å. The Au–Cl bond length is 2.27 Å. C4+ is bonded in a single-bond geometry to one Au1- and one O2- atom. The C–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.
DOI: 10.17188/1272213
title: Materials Data on CoSnC4Cl3O4 (SG:146) 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: 10.17188/1272214
title: Materials Data on CsSnS3 by Materials Project

description: CsSnS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.15 Å. Sn4+ is bonded to five S+1.67- atoms to form edge-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sn4+, and one S+1.67- atom. The S–S bond length is 2.10 Å. In the second S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sn4+ atoms. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1272215
title: Materials Data on CsEr(PO3)4 by Materials Project

description: CsEr(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.35 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Er3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Er3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1272216
title: Materials Data on La3(NiO3)2 (SG:139) 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: 10.17188/1272217
title: Materials Data on CsTmCoS3 by Materials Project

description: CsTmCoS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.81 Å. Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.70 Å) and four longer (2.71 Å) Tm–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with two equivalent CoS4 tetrahedra and edges with four equivalent TmS6 octahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tm3+, and one Co2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tm3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1272218
title: Materials Data on CsBO2 by Materials Project

description: CsBO2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to seven O2- atoms to form a mixture of distorted edge, corner, and face-sharing CsO7 pentagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.07–3.32 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.43 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one B3+ atom.