cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742153
title: Materials Data on Ho2OsRh by Materials Project

description: Ho2OsRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Rh atoms. All Ho–Os bond lengths are 2.95 Å. All Ho–Rh bond lengths are 2.95 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1742154
title: Materials Data on Li2MnF6 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: 10.17188/1742155
title: Materials Data on Ta2NbRe by Materials Project

description: Ta2NbRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Re atoms. All Ta–Nb bond lengths are 2.82 Å. All Ta–Re bond lengths are 2.82 Å. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Re atoms. All Nb–Re bond lengths are 3.25 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent Nb atoms.
DOI: 10.17188/1742156
title: Materials Data on TlInS2 by Materials Project

description: TlInS2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.44 Å. In3+ is bonded to four equivalent S2- atoms to form edge-sharing InS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent In3+ atoms.
DOI: 10.17188/1742157
title: Materials Data on CaAsO5 by Materials Project

description: CaAsO5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one As and one O atom. The O–O bond length is 1.67 Å. In the fourth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one As atom.
DOI: 10.17188/1742158
title: Materials Data on Fe2O3 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: 10.17188/1742160
title: Materials Data on Sm11Sn10 by Materials Project

description: Sm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing SmSn7 pentagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.13–3.56 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.01–3.68 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.50 Å) and four longer (3.55 Å) Sm–Sn bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.13–3.34 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Sm and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.39 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Sm and two Sn atoms. The Sn–Sn bond length is 2.92 Å.
DOI: 10.17188/1742161
title: Materials Data on NdInCo2 by Materials Project

description: NdCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Nd–Co bond distances ranging from 2.71–3.16 Å. There are four shorter (3.29 Å) and two longer (3.40 Å) Nd–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing CoNd4In2Co6 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.78 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Nd, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.72 Å. In is bonded in a 12-coordinate geometry to six equivalent Nd and four Co atoms.
DOI: 10.17188/1742162
title: Materials Data on Ni(ClO3)2 by Materials Project

description: Ni(O3Cl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ni(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All Ni–O bond lengths are 2.09 Å. Both Ni–Cl bond lengths are 2.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a water-like geometry to one Ni and one O atom. Cl is bonded in a distorted single-bond geometry to one Ni atom.
DOI: 10.17188/1742163
title: Materials Data on Li2Mn3(SeO3)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: 10.17188/1742164
title: Materials Data on KSmH2S2O9 by Materials Project

description: KSmH2S2O9 crystallizes in the monoclinic P2_1/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 2.78–3.25 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sm3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Sm3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one S6+ atom.
DOI: 10.17188/1742165
title: Materials Data on Rb3Ag9(SbS3)4 by Materials Project

description: Rb3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.49 Å) and four longer (3.61 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.67 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.83 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.17 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.34 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two Rb1+, four Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Ag1+, and one Sb3+ atom.
DOI: 10.17188/1742167
title: Materials Data on Na2UF8 by Materials Project

description: Na2UF8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.43 Å. U6+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All U–F bond lengths are 2.14 Å. F1- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one U6+ atom.
DOI: 10.17188/1742168
title: Materials Data on Cs3VF6 by Materials Project

description: Cs3VF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent VF6 octahedra. All Cs–F bond lengths are 3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.99 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one V3+ atom.
DOI: 10.17188/1742169
title: Materials Data on NiB6(H8O9)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: 10.17188/1742170
title: Materials Data on Li3Cr2P4HO14 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: 10.17188/1742171
title: Materials Data on BaMo2C4O17 by Materials Project

description: BaMo2C4O17 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.64 Å. In the second Mo site, Mo is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.48 Å. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Mo and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the third O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba and one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms. In the eighth O site, O is bonded in a water-like geometry to two Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Mo and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one C and one O atom. The O–O bond length is 1.45 Å. In the seventeenth O site, O is bonded to two equivalent Ba and two O atoms to form distorted corner-sharing OBa2O2 tetrahedra.
DOI: 10.17188/1742172
title: Materials Data on RbRhO3 by Materials Project

description: RbRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Rb–O bond lengths are 2.86 Å. Rh is bonded to six equivalent O atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 2.02 Å. O is bonded to four equivalent Rb and two equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1742173
title: Materials Data on Zr2CoRe by Materials Project

description: Zr2ReCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2ReCo ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Co atom. The Zr–Re bond length is 2.37 Å. The Zr–Co bond length is 2.29 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Co is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1742175
title: Materials Data on ErCuGe by Materials Project

description: ErCuGe crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing ErCu6Ge6 cuboctahedra. There are three shorter (2.94 Å) and three longer (3.12 Å) Er–Cu bond lengths. There are three shorter (2.99 Å) and three longer (3.28 Å) Er–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Cu, and one Ge atom. All Cu–Cu bond lengths are 2.52 Å. The Cu–Ge bond length is 3.19 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Er, one Cu, and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1742176
title: Materials Data on Li7Mn5O12 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: 10.17188/1742178
title: Materials Data on HfBeO3 by Materials Project

description: BeHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent HfO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.72 Å. Hf4+ is bonded to twelve equivalent O2- atoms to form HfO12 cuboctahedra that share corners with twelve equivalent HfO12 cuboctahedra, faces with six equivalent HfO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Hf–O bond lengths are 2.43 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Hf4+ atoms.
DOI: 10.17188/1742179
title: Materials Data on Eu4Mo4O11 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: 10.17188/1742180
title: Materials Data on ZnC8(NCl2)2 by Materials Project

description: ZnC2Cl3C2NC3NCCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules; four ch3nc molecules; four chloromethane molecules; and four ZnC2Cl3 clusters. In each ZnC2Cl3 cluster, Zn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.09 Å) and two longer (2.32 Å) Zn–Cl bond lengths. C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.78 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Zn2+ and one C1+ atom.
DOI: 10.17188/1742181
title: Materials Data on La2CdPb by Materials Project

description: La2CdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2CdPb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Cd and one Pb atom. The La–Cd bond length is 3.27 Å. The La–Pb bond length is 3.00 Å. Cd is bonded in a linear geometry to two equivalent La atoms. Pb is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1742182
title: Materials Data on HgAsO4 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: 10.17188/1742183
title: Materials Data on K2HfO6 by Materials Project

description: K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.79–3.21 Å. In the second 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 2.72–3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in an octahedral geometry to six O atoms. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. In the second Hf site, Hf is bonded in an octahedral geometry to six O atoms. All Hf–O bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Hf atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one Hf atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four K and one Hf atom.
DOI: 10.17188/1742184
title: Materials Data on Nb6AgSe8 by Materials Project

description: Nb6AgSe8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.80 Å. Ag1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Ag–Se bond lengths are 3.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.50+ and one Ag1+ atom.
DOI: 10.17188/1742186
title: Materials Data on LiV6O7F5 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