cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744430
title: Materials Data on Pm2(WO4)3 by Materials Project

description: Pm2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pm–O bond distances ranging from 2.39–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pm3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pm3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pm3+ and one W6+ atom.
DOI: 10.17188/1744432
title: Materials Data on MnFeCo(PO4)3 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: 10.17188/1744433
title: Materials Data on YMg3 by Materials Project

description: YMg3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with four equivalent YY2Mg10 cuboctahedra, corners with fourteen equivalent MgY4Mg8 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.37 Å. There are two shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. There are two shorter (3.28 Å) and four longer (3.31 Å) Mg–Mg bond lengths. There are one shorter (3.34 Å) and two longer (3.36 Å) Mg–Y bond lengths. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with four equivalent MgY4Mg8 cuboctahedra, corners with fourteen equivalent YY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY4Mg8 cuboctahedra. Both Y–Y bond lengths are 3.28 Å.
DOI: 10.17188/1744434
title: Materials Data on Cd3Ni by Materials Project

description: NiCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Cd atoms to form NiCd12 cuboctahedra that share corners with twelve equivalent NiCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Ni4 cuboctahedra, faces with six equivalent NiCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ni4 cuboctahedra. All Ni–Cd bond lengths are 2.96 Å. Cd is bonded to four equivalent Ni and eight equivalent Cd atoms to form CdCd8Ni4 cuboctahedra that share corners with twelve equivalent CdCd8Ni4 cuboctahedra, edges with eight equivalent NiCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ni4 cuboctahedra, faces with four equivalent NiCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Ni4 cuboctahedra. All Cd–Cd bond lengths are 2.96 Å.
DOI: 10.17188/1744435
title: Materials Data on Sr5MnN4 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: 10.17188/1744436
title: Materials Data on ErMnSn2 by Materials Project

description: ErMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.06–3.33 Å. In the second Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.03–3.28 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.88 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.78–2.86 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Er and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Er and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Er and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Er, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1744437
title: Materials Data on K4Fe4(PO4)5 by Materials Project

description: K4Fe4P5O20 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe+2.75+, and one P5+ atom.
DOI: 10.17188/1744438
title: Materials Data on K2S2NO6 by Materials Project

description: K2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.31 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.68 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.
DOI: 10.17188/1744439
title: Materials Data on KPb3 by Materials Project

description: KPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing KPb12 cuboctahedra. All K–Pb bond lengths are 3.61 Å. Pb is bonded in a square co-planar geometry to four equivalent K atoms.
DOI: 10.17188/1744440
title: Materials Data on Mn13Si2SbO24 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: 10.17188/1744441
title: Materials Data on FeCoO2 by Materials Project

description: CoFeO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Fe2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids.
DOI: 10.17188/1744442
title: Materials Data on Li5Cr2Co5O12 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: 10.17188/1744443
title: Materials Data on KMnP3HO10 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: 10.17188/1744444
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: 10.17188/1744445
title: Materials Data on Li4CrP2(O4F)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: 10.17188/1744446
title: Materials Data on Zn2Bi2O5 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: 10.17188/1744447
title: Materials Data on Na2CuSbCl6 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: 10.17188/1744448
title: Materials Data on Sr3Os3N5 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: 10.17188/1744449
title: Materials Data on TaNbAl6 by Materials Project

description: TaNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.88 Å) Ta–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded to two equivalent Ta, two equivalent Nb, and eight Al atoms to form AlTa2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Nb2Al8 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1744450
title: Materials Data on Li6CrO6 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: 10.17188/1744451
title: Materials Data on RbPbF3 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: 10.17188/1744452
title: Materials Data on CrFe7O12 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: 10.17188/1744454
title: Materials Data on Ta3Se12I by Materials Project

description: Ta3Se12I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.65–2.75 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.59 Å) and four longer (2.77 Å) Ta–Se bond lengths. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+ and one Se1- atom. The Se–Se bond length is 2.38 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ atoms. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.01 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.
DOI: 10.17188/1744455
title: Materials Data on KPO4 by Materials Project

description: KPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.00 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.25 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.
DOI: 10.17188/1744457
title: Materials Data on K14Fe4O13 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: 10.17188/1744459
title: Materials Data on Rb3Yb(PO4)2 by Materials Project

description: Rb3Yb(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.26 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.19 Å) and six longer (3.41 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Yb3+, and one P5+ atom.
DOI: 10.17188/1744461
title: Materials Data on Li2FeCo3O8 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: 10.17188/1744462
title: Materials Data on LiMnPO4 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: 10.17188/1744463
title: Materials Data on ZrZnGe by Materials Project

description: ZrZnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Zn and six equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.91 Å) Zr–Zn bond lengths. There are two shorter (3.00 Å) and four longer (3.03 Å) Zr–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to six equivalent Zr and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.48 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ge atoms. All Zn–Ge bond lengths are 2.79 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Zr and four Zn atoms.