cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723580
title: Materials Data on P3Pb5O13 by Materials Project

description: Pb5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.09 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.98 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.98 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms.
DOI: 10.17188/1723581
title: Materials Data on Ho4Co by Materials Project

description: Ho4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ho4Co clusters. Ho is bonded in a single-bond geometry to one Co atom. The Ho–Co bond length is 2.46 Å. Co is bonded in a tetrahedral geometry to four equivalent Ho atoms.
DOI: 10.17188/1723582
title: Materials Data on Li4Ti2Fe3Ni3O16 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: 10.17188/1723583
title: Materials Data on Ta3Be2 by Materials Project

description: Be2Ta3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to one Be and eight Ta atoms. The Be–Be bond length is 2.10 Å. There are a spread of Be–Ta bond distances ranging from 2.54–2.62 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted square co-planar geometry to four equivalent Be atoms. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Be atoms.
DOI: 10.17188/1723584
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.32 Å. There are a spread of Mg–Sn bond distances ranging from 3.13–3.30 Å. Sn is bonded in a 12-coordinate geometry to ten equivalent Mg atoms.
DOI: 10.17188/1723585
title: Materials Data on Ti2CoMo by Materials Project

description: Ti2MoCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Co atoms. All Ti–Mo bond lengths are 2.65 Å. All Ti–Co bond lengths are 2.65 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1723586
title: Materials Data on KZr6CI14 by Materials Project

description: KZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two KZr6CI14 sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are two shorter (3.84 Å) and six longer (4.05 Å) K–I bond lengths. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and five I1- atoms to form a mixture of distorted corner and edge-sharing ZrCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.28 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms.
DOI: 10.17188/1723587
title: Materials Data on La3BeGaS7 by Materials Project

description: BeLa3GaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.21 Å. Ga3+ is bonded to six equivalent S2- atoms to form face-sharing GaS6 octahedra. There are three shorter (2.44 Å) and three longer (2.56 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1723588
title: Materials Data on LiNiPO4 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: 10.17188/1723589
title: Materials Data on CsMg6Zn by Materials Project

description: CsMg6Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 4.25–4.39 Å. Both Cs–Zn bond lengths are 4.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, six Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.29 Å. The Mg–Zn bond length is 2.81 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, six Mg, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.31 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 2.98 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1723590
title: Materials Data on Sr2MnGaO5 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: 10.17188/1723591
title: Materials Data on Fe13Si2(SbO14)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: 10.17188/1723593
title: Materials Data on LiFeBO3 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: 10.17188/1723594
title: Materials Data on NaLi2TiF6 by Materials Project

description: (Li)2NaTiF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one NaTiF6 framework. In the NaTiF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.17 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.96 Å. F1- is bonded in a linear geometry to one Na1+ and one Ti3+ atom.
DOI: 10.17188/1723595
title: Materials Data on SrLa4TiCr4O15 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: 10.17188/1723596
title: Materials Data on Mn3Co3(TeO6)2 by Materials Project

description: Mn3Co3(TeO6)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.39 Å. Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two TeO6 octahedra, corners with four equivalent CoO6 pentagonal pyramids, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Co–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent CoO6 pentagonal pyramids and edges with three equivalent CoO6 pentagonal pyramids. All Te–O bond lengths are 1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te tetrahedra that share corners with five equivalent OMn2CoTe tetrahedra, corners with five equivalent OMnCo2Te trigonal pyramids, and edges with three OMnCo2Te tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom. In the third O2- site, O2- is bonded to one Mn2+, two equivalent Co+3.33+, and one Te4+ atom to form distorted OMnCo2Te trigonal pyramids that share corners with seven OMnCo2Te tetrahedra, corners with four equivalent OMnCo2Te trigonal pyramids, and an edgeedge with one OMn2CoTe tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Mn2+, one Co+3.33+, and one Te4+ atom to form a mixture of distorted corner and edge-sharing OMn2CoTe tetrahedra.
DOI: 10.17188/1723597
title: Materials Data on CsCaTa6Cl18 by Materials Project

description: CsCaTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.86 Å) and six longer (3.97 Å) Cs–Cl bond lengths. Ca is bonded to six equivalent Cl atoms to form CaCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Ca–Cl bond lengths are 2.82 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one CaCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.45 Å) and one longer (2.62 Å) Ta–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1723599
title: Materials Data on Co2O3F 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: 10.17188/1723600
title: Materials Data on K3ReC4(N2O)2 by Materials Project

description: K3ReC4(N2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K3ReC4(N2O)2 sheet oriented in the (1, 0, -1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one C2+ and one O2- atom. The K–C bond length is 2.25 Å. The K–O bond length is 3.19 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (3.21 Å) and two longer (3.31 Å) K–N bond lengths. Re5+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent N3- and two equivalent O2- atoms. Both Re–N bond lengths are 1.92 Å. Both Re–O bond lengths are 1.85 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in an L-shaped geometry to one K1+ and one N3- atom. The C–N bond length is 1.67 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one K1+, one Re5+, one C2+, and one O2- atom. The N–O bond length is 1.90 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. O2- is bonded in a 1-coordinate geometry to one K1+, one Re5+, and one N3- atom.
DOI: 10.17188/1723601
title: Materials Data on HoBr2 by Materials Project

description: HoBr2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Br atoms to form a mixture of corner and edge-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.88 Å) and two longer (2.91 Å) Ho–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Ho atoms.
DOI: 10.17188/1723602
title: Materials Data on Al2NiPt by Materials Project

description: Al2NiPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Al2NiPt ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Al atoms. Both Pt–Al bond lengths are 2.33 Å. Ni is bonded in a linear geometry to two equivalent Al atoms. Both Ni–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Pt and one Ni atom.
DOI: 10.17188/1723603
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four Bi2Mg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (3.14 Å) and two longer (3.22 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to two equivalent Mg atoms.
DOI: 10.17188/1723604
title: Materials Data on BaPb(SO4)2 by Materials Project

description: BaPb(SO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.06 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.
DOI: 10.17188/1723605
title: Materials Data on Tm2(SO4)3 by Materials Project

description: Tm2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.19–2.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. All S–O bond lengths are 1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and one S6+ atom.
DOI: 10.17188/1723606
title: Materials Data on NdErFe17 by Materials Project

description: ErNdFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.99–3.27 Å. Nd is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six equivalent FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form distorted FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2Fe10 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2Fe10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å.