cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656201
title: Materials Data on Mg5Ga by Materials Project

description: Mg5Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Ga4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.13 Å. All Mg–Ga bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing MgMg10Ga2 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg8Ga4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with twelve MgMg10Ga2 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Ga bond lengths are 3.13 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1656202
title: Materials Data on Li2VCrS4 by Materials Project

description: Li2VCrS4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, corners with six equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, a faceface with one VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.59–2.64 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.43 Å) and two longer (2.45 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four equivalent VS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.41 Å) and two longer (2.43 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+, two equivalent V3+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SLi3V2Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+, one V3+, and two equivalent Cr3+ atoms.
DOI: 10.17188/1656203
title: Materials Data on Ba4Ti(CuO3)3 by Materials Project

description: Ba4Ti(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1656204
title: Materials Data on Cd4CN4 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: 10.17188/1656205
title: Materials Data on Li2ScFe(SiO3)4 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: 10.17188/1656206
title: Materials Data on Ag5PSeO4 by Materials Project

description: Ag5PSeO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. There are one shorter (2.60 Å) and one longer (3.13 Å) Ag–Se bond lengths. Both Ag–O bond lengths are 2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.48 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.57 Å. Se2- is bonded in a 8-coordinate geometry to eight equivalent Ag1+ atoms. O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom.
DOI: 10.17188/1656207
title: Materials Data on BaLi4O3 by Materials Project

description: Li4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.89 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms.
DOI: 10.17188/1656208
title: Materials Data on Y3Lu by Materials Project

description: LuY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Y atoms to form LuY12 cuboctahedra that share corners with six equivalent LuY12 cuboctahedra, corners with twelve equivalent YY8Lu4 cuboctahedra, edges with eighteen equivalent YY8Lu4 cuboctahedra, faces with eight equivalent LuY12 cuboctahedra, and faces with twelve equivalent YY8Lu4 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.62 Å) Lu–Y bond lengths. Y is bonded to four equivalent Lu and eight equivalent Y atoms to form YY8Lu4 cuboctahedra that share corners with four equivalent LuY12 cuboctahedra, corners with fourteen equivalent YY8Lu4 cuboctahedra, edges with six equivalent LuY12 cuboctahedra, edges with twelve equivalent YY8Lu4 cuboctahedra, faces with four equivalent LuY12 cuboctahedra, and faces with sixteen equivalent YY8Lu4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.65 Å.
DOI: 10.17188/1656209
title: Materials Data on Ni3OF5 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: 10.17188/1656210
title: Materials Data on CrPO5 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: 10.17188/1656211
title: Materials Data on CeP3O14 by Materials Project

description: Ce(PO4)3O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Ce(PO4)3 clusters. In each Ce(PO4)3 cluster, Ce is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Ce–O bond distances ranging from 1.82–2.62 Å. There are three inequivalent P sites. In the first P site, P is bonded in a water-like geometry to two O atoms. There is one shorter (1.49 Å) and one longer (1.68 Å) P–O bond length. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.64 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Ce and one O atom.
DOI: 10.17188/1656212
title: Materials Data on Ba3Sb by Materials Project

description: Ba3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ba–Sb bond lengths are 3.94 Å. Sb is bonded to twelve equivalent Ba atoms to form a mixture of corner and face-sharing SbBa12 cuboctahedra.
DOI: 10.17188/1656213
title: Materials Data on Ho5Mg24 by Materials Project

description: Mg24Ho5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Ho atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.38 Å. There are one shorter (3.22 Å) and one longer (3.71 Å) Mg–Ho bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Ho atoms. There are one shorter (2.85 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ho bond distances ranging from 3.44–3.62 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Ho atoms. All Ho–Ho bond lengths are 3.60 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to fifteen Mg and one Ho atom.
DOI: 10.17188/1656214
title: Materials Data on CaSmMgNbO6 by Materials Project

description: CaMgSmNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.83 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Mg2+, two equivalent Sm3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Mg2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OCaSmMgNb tetrahedra.
DOI: 10.17188/1656215
title: Materials Data on Sr2La2MnZnO8 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: 10.17188/1656216
title: Materials Data on Ce3SiCl5O4 by Materials Project

description: Ce3SiO4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.91–3.33 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 2.98–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
DOI: 10.17188/1656217
title: Materials Data on ZrZnIr2 by Materials Project

description: ZrIr2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Zr–Ir bond lengths are 2.76 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Ir–Zn bond lengths are 2.76 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1656219
title: Materials Data on La3Co2S7 by Materials Project

description: La3Co2S7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.82–3.45 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.34 Å) and three longer (2.36 Å) Co–S bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.23 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Co+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Co+2.50+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Co+2.50+ atom.
DOI: 10.17188/1656221
title: Materials Data on LiFe2P2HO8 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: 10.17188/1656222
title: Materials Data on CuB5 by Materials Project

description: CuB5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to seven B+0.60- atoms to form edge-sharing CuB7 pentagonal bipyramids. There are a spread of Cu–B bond distances ranging from 2.12–2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms. There are a spread of Cu–B bond distances ranging from 2.10–2.14 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.72–1.84 Å. In the second B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.86 Å. In the third B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.70–1.99 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two equivalent Cu3+ and five B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.69–1.91 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to one Cu3+ and six B+0.60- atoms. The B–B bond length is 1.75 Å. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to six B+0.60- atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to one Cu3+ and four B+0.60- atoms. The B–B bond length is 1.76 Å. In the ninth B+0.60- site, B+0.60- is bonded in a 7-coordinate geometry to two Cu3+ and five B+0.60- atoms. The B–B bond length is 1.64 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to one Cu3+ and five B+0.60- atoms.
DOI: 10.17188/1656223
title: Materials Data on CaEr6Ta2O14 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