cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712153
title: Materials Data on LiP2H8NO8 by Materials Project

description: LiNH4(H2PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 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 two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom.
DOI: 10.17188/1712155
title: Materials Data on PNO4 by Materials Project

description: PNO4 crystallizes in the tetragonal I-42d space group. The structure is one-dimensional and consists of four PNO4 ribbons oriented in the (0, 0, 1) direction. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.57 Å. N3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All N–O bond lengths are 1.78 Å. O2- is bonded in a distorted L-shaped geometry to one P5+ and one N3+ atom.
DOI: 10.17188/1712157
title: Materials Data on MoRu by Materials Project

description: RuMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ru atoms to form MoMo6Ru6 cuboctahedra that share corners with eighteen equivalent MoMo6Ru6 cuboctahedra, edges with six equivalent MoMo6Ru6 cuboctahedra, edges with twelve equivalent RuMo6Ru6 cuboctahedra, faces with eight equivalent MoMo6Ru6 cuboctahedra, and faces with twelve equivalent RuMo6Ru6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.75 Å. Ru is bonded to six equivalent Mo and six equivalent Ru atoms to form RuMo6Ru6 cuboctahedra that share corners with eighteen equivalent RuMo6Ru6 cuboctahedra, edges with six equivalent RuMo6Ru6 cuboctahedra, edges with twelve equivalent MoMo6Ru6 cuboctahedra, faces with eight equivalent RuMo6Ru6 cuboctahedra, and faces with twelve equivalent MoMo6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.
DOI: 10.17188/1712160
title: Materials Data on BaLa2WO7 by Materials Project

description: BaLa2WO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.16 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.86 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.94–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one W6+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two La3+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one W6+ atom.
DOI: 10.17188/1712161
title: Materials Data on Ca2Fe6Se9Cl4O27 by Materials Project

description: Fe6Ca2(SeO3)9Cl4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent FeO6 octahedra and a faceface with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.40 Å) and three longer (2.41 Å) Ca–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- and two Cl1- atoms. There are two shorter (1.94 Å) and two longer (2.08 Å) Fe–O bond lengths. There are one shorter (2.33 Å) and one longer (2.96 Å) Fe–Cl bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.79 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Fe3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1712163
title: Materials Data on Hf3Be by Materials Project

description: BeHf3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Hf atoms to form BeHf12 cuboctahedra that share corners with four equivalent BeHf12 cuboctahedra, corners with eight equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and eight longer (3.02 Å) Be–Hf bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four equivalent Be and eight Hf atoms to form HfHf8Be4 cuboctahedra that share corners with twelve equivalent HfHf8Be4 cuboctahedra, edges with eight equivalent BeHf12 cuboctahedra, edges with sixteen HfHf8Be4 cuboctahedra, faces with four equivalent BeHf12 cuboctahedra, and faces with fourteen HfHf8Be4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.02 Å) Hf–Hf bond lengths. In the second Hf site, Hf is bonded to four equivalent Be and eight equivalent Hf atoms to form distorted HfHf8Be4 cuboctahedra that share corners with four equivalent HfHf8Be4 cuboctahedra, corners with eight equivalent BeHf12 cuboctahedra, edges with twenty-four HfHf8Be4 cuboctahedra, faces with six equivalent BeHf12 cuboctahedra, and faces with twelve HfHf8Be4 cuboctahedra.
DOI: 10.17188/1712164
title: Materials Data on W(BrO)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: 10.17188/1712165
title: Materials Data on Mg2Al3WS8 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: 10.17188/1712167
title: Materials Data on TbCrTeO6 by Materials Project

description: TbCrTeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Tb–O bond lengths are 2.33 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent TbO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.02 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent TbO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1712169
title: Materials Data on KTaV2O8 by Materials Project

description: KTaV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.33 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–37°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Ta5+, and one V5+ atom.
DOI: 10.17188/1712171
title: Materials Data on Fe2AsS3 by Materials Project

description: Fe2AsS3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted edge-sharing FeS5 square pyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.23–2.28 Å. As2+ is bonded in a 1-coordinate geometry to one S2- atom. The As–S bond length is 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe2+ and one As2+ atom to form corner-sharing SFe3As tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms.
DOI: 10.17188/1712172
title: Materials Data on Er2Sn5 by Materials Project

description: Er2Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.48 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.45 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. There are one shorter (2.94 Å) and four longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Er and five equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Er and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å.
DOI: 10.17188/1712173
title: Materials Data on LiMn2F7 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: 10.17188/1712174
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: 10.17188/1712175
title: Materials Data on Cs2InAgBr6 by Materials Project

description: Cs2AgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent AgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.97 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.87 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.
DOI: 10.17188/1712176
title: Materials Data on NbRhO4 by Materials Project

description: RhNbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight equivalent RhO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.01 Å) and four longer (2.04 Å) Nb–O bond lengths. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.04 Å) and two longer (2.05 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Rh3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1712177
title: Materials Data on TaBeRh2 by Materials Project

description: BeTaRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTaRh2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Rh atoms. Both Be–Rh bond lengths are 2.34 Å. Ta is bonded in a linear geometry to two equivalent Rh atoms. Both Ta–Rh bond lengths are 2.17 Å. Rh is bonded in a linear geometry to one Be and one Ta atom.
DOI: 10.17188/1712178
title: Materials Data on Li5Mn2P2(CO7)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: 10.17188/1712179
title: Materials Data on YSi2Ni by Materials Project

description: YNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Y–Ni bond lengths are 3.05 Å. There are a spread of Y–Si bond distances ranging from 3.01–3.13 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Ni atoms.
DOI: 10.17188/1712180
title: Materials Data on Ni3Ag2P3HO12 by Materials Project

description: Ni3Ag2P3HO12 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ni–O bond distances ranging from 2.04–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.41 Å) Ag–O bond lengths. 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 NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of P–O bond distances ranging from 1.51–1.71 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+, one Ag1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ni2+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ni2+, one Ag1+, and one P5+ atom.