cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679015
title: Materials Data on La16Ni8O33 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: 10.17188/1679017
title: Materials Data on ZrCrCuS4 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: 10.17188/1679019
title: Materials Data on Sr2LuNbO6 by Materials Project

description: Sr2LuNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.19 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. All Lu–O bond lengths are 2.20 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. All Nb–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Nb5+ atom.
DOI: 10.17188/1679020
title: Materials Data on Y7ReO14 by Materials Project

description: Y7ReO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with four equivalent YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.26–2.71 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent YO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–67°. All Y–O bond lengths are 2.26 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.50 Å) and two longer (2.58 Å) Y–O bond lengths. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. All Re–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Re7+ atom. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1679021
title: Materials Data on Rb4Ge(PSe3)4 by Materials Project

description: Rb4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.16 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Rb1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Rb1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom.
DOI: 10.17188/1679023
title: Materials Data on Sr(BO4)2 by Materials Project

description: Sr(BO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.94 Å. There are four inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.46 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the third O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one Sr and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fifteenth O site, O is bonded in a single-bond geometry to two Sr and one B atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr and one B atom.
DOI: 10.17188/1679024
title: Materials Data on Al2O3 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: 10.17188/1679025
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.93 Å) and four longer (1.98 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1679026
title: Materials Data on Hf(MoO4)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: 10.17188/1679027
title: Materials Data on Sr2EuTaO6 by Materials Project

description: Sr2EuTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are four shorter (2.33 Å) and two longer (2.36 Å) Eu–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Eu3+, and one Ta5+ atom to form distorted corner-sharing OSr2EuTa tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Eu3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Eu3+, and one Ta5+ atom.
DOI: 10.17188/1679028
title: Materials Data on Er11(In3Ge2)2 by Materials Project

description: Er11(In3Ge2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.35 Å) and two longer (3.42 Å) Er–In bond lengths. There are a spread of Er–Ge bond distances ranging from 3.05–3.21 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.06 Å) and two longer (3.33 Å) Er–In bond lengths. All Er–Ge bond lengths are 2.98 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.27 Å) and two longer (3.44 Å) Er–In bond lengths. There are two shorter (2.81 Å) and two longer (3.33 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.33 Å) and four longer (3.44 Å) Er–In bond lengths. The Er–Ge bond length is 3.48 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Er and two In atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Er and four In atoms. Both In–In bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1679029
title: Materials Data on Li2CoCu(PO4)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: 10.17188/1679030
title: Materials Data on Li2U4W4O25 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: 10.17188/1679033
title: Materials Data on Lu10Al4Ge11 by Materials Project

description: Lu10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.98–3.57 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.00 Å. In the fourth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and seven Ge atoms. Both Lu–Al bond lengths are 3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.95–3.53 Å. In the fifth Lu site, Lu is bonded in a 8-coordinate geometry to two equivalent Al and six Ge atoms. Both Lu–Al bond lengths are 3.15 Å. There are a spread of Lu–Ge bond distances ranging from 2.97–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to four Lu and four Ge atoms. All Al–Ge bond lengths are 2.66 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded to eight Lu and four equivalent Ge atoms to form a mixture of distorted face and edge-sharing GeLu8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.72 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Al, and one Ge atom.
DOI: 10.17188/1679034
title: Materials Data on KNO2 by Materials Project

description: KNO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.92 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. O2- is bonded to three equivalent K1+ and one N3+ atom to form a mixture of distorted edge and corner-sharing OK3N tetrahedra.
DOI: 10.17188/1679035
title: Materials Data on Sn(S4I)4 by Materials Project

description: Sn(S)16(I)4 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, thirty-two hydriodic acid molecules, and eight S clusters. In each S cluster, there are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. There are one shorter (2.12 Å) and one longer (2.19 Å) S–S bond lengths. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. There are one shorter (1.93 Å) and one longer (2.39 Å) S–S bond lengths. In the third S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two S+1.50- atoms. There are one shorter (1.99 Å) and one longer (2.23 Å) S–S bond lengths. In the fourth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two S+1.50- atoms. The S–S bond length is 1.93 Å. In the fifth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 1.94 Å. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. In the seventh S+1.50- site, S+1.50- is bonded in a distorted bent 120 degrees geometry to two S+1.50- atoms. In the eighth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one S+1.50- atom.
DOI: 10.17188/1679036
title: Materials Data on YLuRh2 by Materials Project

description: LuYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.95 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.95 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.
DOI: 10.17188/1679037
title: Materials Data on Li4Fe3Ni3(SbO8)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: 10.17188/1679038
title: Materials Data on Bi(CO3)3 by Materials Project

description: (Bi(CO2)3)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Bi(CO2)3 framework. In the Bi(CO2)3 framework, there are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one C and two equivalent Bi atoms.
DOI: 10.17188/1679039
title: Materials Data on BaH2S5O6 by Materials Project

description: BaH2(SO3)2(S)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of twelve hydrogen sulfide molecules and two BaH2(SO3)2 sheets oriented in the (0, 0, 1) direction. In each BaH2(SO3)2 sheet, Ba2+ is bonded in a 9-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.98–3.02 Å. There are a spread of Ba–O bond distances ranging from 2.71–2.80 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom.
DOI: 10.17188/1679041
title: Materials Data on Si7PtN10 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