cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723198
title: Materials Data on MgSi(HO2)2 by Materials Project

description: MgSiO2(OH)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent SiO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.05 Å) and two longer (2.18 Å) Mg–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.76 Å) and four longer (1.88 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two equivalent Si4+, and one H1+ atom.
DOI: 10.17188/1723199
title: Materials Data on Sr5Pb4 by Materials Project

description: Sr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.39–3.62 Å. In the second Sr site, Sr is bonded to seven Pb atoms to form distorted SrPb7 pentagonal bipyramids that share corners with four equivalent SrPb6 octahedra, corners with six equivalent SrPb7 pentagonal bipyramids, edges with two equivalent SrPb7 pentagonal bipyramids, faces with two equivalent SrPb6 octahedra, and faces with three equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sr–Pb bond distances ranging from 3.56–3.93 Å. In the third Sr site, Sr is bonded to six Pb atoms to form distorted SrPb6 octahedra that share corners with four equivalent SrPb6 octahedra, corners with eight equivalent SrPb7 pentagonal bipyramids, and faces with four equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sr–Pb bond distances ranging from 3.37–3.77 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.09 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.29 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom.
DOI: 10.17188/1723200
title: Materials Data on BaLuCo4O7 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: 10.17188/1723201
title: Materials Data on LiH3C2O5 by Materials Project

description: LiC2H3O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms.
DOI: 10.17188/1723202
title: Materials Data on Li2Mn3CrO8 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: 10.17188/1723203
title: Materials Data on CsYb(MoO4)2 by Materials Project

description: CsYb(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.50 Å) Yb–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Yb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Yb3+, and one Mo6+ atom.
DOI: 10.17188/1723204
title: Materials Data on NaAu(IO3)4 by Materials Project

description: NaAu(O3I)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.94 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.93 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.48 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.61 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1723205
title: Materials Data on TiCuS4 by Materials Project

description: CuTiS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti3+ is bonded to six S1- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent TiS6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ti–S bond lengths. Cu1+ is bonded to four S1- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.21 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to one Ti3+ and one Cu1+ atom. In the second S1- site, S1- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one Cu1+ atom.
DOI: 10.17188/1723206
title: Materials Data on BN 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: 10.17188/1723207
title: Materials Data on Rb3ScV2O8 by Materials Project

description: Rb3ScV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.31 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.23 Å) and six longer (3.45 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.14 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Sc3+, and one V5+ atom.
DOI: 10.17188/1723208
title: Materials Data on K2HoNb5O15 by Materials Project

description: K2HoNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.22 Å. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share faces with two equivalent HoO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.55 Å) and eight longer (2.68 Å) Ho–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1723209
title: Materials Data on Li2MnO2F 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: 10.17188/1723210
title: Materials Data on Ca2PtAu by Materials Project

description: Ca2PtAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Au atoms. All Ca–Pt bond lengths are 3.09 Å. All Ca–Au bond lengths are 3.09 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1723211
title: Materials Data on SrCo12O19 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: 10.17188/1723212
title: Materials Data on Cu3Pb2Se2(NO7)2 by Materials Project

description: Cu3Pb2(SeO4)2(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of eight nitric acid molecules and two Cu3Pb2(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cu3Pb2(SeO4)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.54 Å. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.54 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom.
DOI: 10.17188/1723214
title: Materials Data on Fe2CuO4 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: 10.17188/1723215
title: Materials Data on LiAl2Au by Materials Project

description: LiAuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAuAl2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.78 Å. Au is bonded in a linear geometry to two equivalent Al atoms. Both Au–Al bond lengths are 2.48 Å. Al is bonded in a linear geometry to one Li and one Au atom.
DOI: 10.17188/1723216
title: Materials Data on K3AlF6 by Materials Project

description: K3AlF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share faces with two equivalent KF12 cuboctahedra, faces with four equivalent AlF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 3.02–3.08 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.25 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.45 Å) and two longer (2.54 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent AlF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one AlF6 octahedra, and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of K–F bond distances ranging from 2.51–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.82 Å) and four longer (1.86 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Al–F bond distances ranging from 1.80–1.86 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five K1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Al3+ atom.
DOI: 10.17188/1723217
title: Materials Data on Cs2SmAuCl6 by Materials Project

description: Cs2SmAuCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.70 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sm3+, and one Au1+ atom.
DOI: 10.17188/1723218
title: Materials Data on LiMn(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: 10.17188/1723220
title: Materials Data on Na2Yb2B2TeO10 by Materials Project

description: Na2Yb2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Yb–O bond distances ranging from 2.32–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.91–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Yb3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Yb3+, and one Te6+ atom.
DOI: 10.17188/1723221
title: Materials Data on NaFe3(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations