cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699186
title: Materials Data on Co3TeO8 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: 10.17188/1699187
title: Materials Data on LiNiO2 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: 10.17188/1699188
title: Materials Data on MnO 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: 10.17188/1699190
title: Materials Data on Mg16Al12Au by Materials Project

description: Mg16AuAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, one Au, and five Al atoms. There are two shorter (3.21 Å) and two longer (3.33 Å) Mg–Mg bond lengths. The Mg–Au bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.15 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, one Au, and twelve Al atoms. The Mg–Au bond length is 2.75 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.12 Å. Au is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Au–Al bond lengths are 2.89 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Au, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1699191
title: Materials Data on Li2TiV3O8 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: 10.17188/1699192
title: Materials Data on La4Co3ReO12 by Materials Project

description: La4ReCo3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.94 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Re–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.07 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re6+, and one Co2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re6+, and one Co2+ atom.
DOI: 10.17188/1699193
title: Materials Data on CdCN2 by Materials Project

description: CdCN2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CN sheets oriented in the (0, 0, 1) direction and three CdN sheets oriented in the (0, 0, 1) direction. In each CN sheet, C4+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All C–N bond lengths are 1.47 Å. N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In each CdN sheet, Cd2+ is bonded in a 9-coordinate geometry to three equivalent N3- atoms. All Cd–N bond lengths are 2.52 Å. N3- is bonded in a 9-coordinate geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1699194
title: Materials Data on KTm(SO5)2 by Materials Project

description: KTm(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.33 Å. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Tm atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Tm and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Tm, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Tm, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Tm, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Tm atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Tm and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Tm and one S atom.
DOI: 10.17188/1699196
title: Materials Data on TeC4S4N8(ClO)2 by Materials Project

description: C4TeS2(N4Cl)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur monoxide molecules and two C4TeS2(N4Cl)2 clusters. In each C4TeS2(N4Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one Te6+ atom. The N–Te bond length is 2.05 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te6+ is bonded in a distorted square co-planar geometry to two equivalent N1- and two equivalent S2- atoms. Both Te–S bond lengths are 2.68 Å. S2- is bonded in a distorted single-bond geometry to one N1- and one Te6+ atom. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.
DOI: 10.17188/1699197
title: Materials Data on CaCe4Si3O13 by Materials Project

description: CaCe4Si3O13 crystallizes in the monoclinic P2_1 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 2.44–2.94 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.80 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.81 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ce3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Ce3+, and one Si4+ atom.
DOI: 10.17188/1699198
title: Materials Data on Tm3Ga9Pt2 by Materials Project

description: Tm3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted TmGa12 cuboctahedra that share edges with two equivalent GaTm4Ga4Pt4 cuboctahedra and faces with two equivalent TmGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.26 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Tm–Pt bond lengths are 3.04 Å. There are a spread of Tm–Ga bond distances ranging from 3.08–3.50 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm, four equivalent Pt, and four equivalent Ga atoms to form GaTm4Ga4Pt4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent GaTm4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.66 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tm, two equivalent Pt, and four Ga atoms.
DOI: 10.17188/1699200
title: Materials Data on MnMoH2SeO7 by Materials Project

description: Mn(MoO3)(SeO3)(H2O) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.26 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.18–2.28 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.68 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom.
DOI: 10.17188/1699201
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Mg3Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1699202
title: Materials Data on Nd2MgSe4 by Materials Project

description: MgNd2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four NdSe6 octahedra, edges with four NdSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–Se bond distances ranging from 2.66–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with three equivalent NdSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six NdSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Nd–Se bond distances ranging from 2.91–3.05 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with three equivalent NdSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four NdSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Nd–Se bond distances ranging from 2.86–3.09 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SeNd2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Nd3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Nd3+ atoms to form SeNd3Mg2 square pyramids that share corners with two equivalent SeNd2Mg3 square pyramids and edges with five SeNd3Mg2 square pyramids.
DOI: 10.17188/1699203
title: Materials Data on CsSm2I5 by Materials Project

description: CsSm2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.02 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sm–I bond distances ranging from 3.16–3.58 Å. In the second Sm2+ site, Sm2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sm–I bond distances ranging from 3.16–3.73 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm2+ atoms. In the fifth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sm2+ atoms.
DOI: 10.17188/1699204
title: Materials Data on Li7Mn5O12 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: 10.17188/1699206
title: Materials Data on BeAgO3 by Materials Project

description: BeAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.78 Å. Ag is bonded to twelve equivalent O atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ag–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Ag atoms.