cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664785
title: Materials Data on LiMo(PO4)2 by Materials Project

description: LiMo(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.55 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.91–2.11 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 three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1664786
title: Materials Data on MgPd2Au by Materials Project

description: MgPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Mg–Pd bond lengths are 2.78 Å. All Mg–Au bond lengths are 3.21 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Au atoms. All Pd–Au bond lengths are 2.78 Å. Au is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Pd atoms.
DOI: 10.17188/1664787
title: Materials Data on Cd3(SeO3)4 by Materials Project

description: Cd3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd3(SeO3)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.73 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.76 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom.
DOI: 10.17188/1664788
title: Materials Data on Gd3Ni7B2 by Materials Project

description: Gd3Ni7B2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to one Gd and twelve Ni atoms. The Gd–Gd bond length is 3.14 Å. There are a spread of Gd–Ni bond distances ranging from 2.99–3.08 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to two equivalent Gd, twelve Ni, and six B atoms. There are four shorter (2.93 Å) and eight longer (2.94 Å) Gd–Ni bond lengths. There are four shorter (2.95 Å) and two longer (2.96 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Gd, one Ni, and two B atoms. The Ni–Ni bond length is 2.60 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to five Gd, one Ni, and two B atoms. The Ni–Ni bond length is 2.60 Å. There are one shorter (2.05 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded to six equivalent Gd and six Ni atoms to form edge-sharing NiGd6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms.
DOI: 10.17188/1664789
title: Materials Data on HoNiSn4 by Materials Project

description: HoNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.21–3.47 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.77 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.16 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.09 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.
DOI: 10.17188/1664790
title: Materials Data on La4Pt by Materials Project

description: La4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight La4Pt clusters. La is bonded in a single-bond geometry to one Pt atom. The La–Pt bond length is 2.77 Å. Pt is bonded in a tetrahedral geometry to four equivalent La atoms.
DOI: 10.17188/1664791
title: Materials Data on Sr3AuN3 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: 10.17188/1664792
title: Materials Data on Tm(AlCr)6 by Materials Project

description: Tm(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.29 Å) and eight longer (3.34 Å) Tm–Cr bond lengths. There are a spread of Tm–Al bond distances ranging from 2.93–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Tm, four Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.59–2.67 Å. In the second Cr site, Cr is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Cr, and three Al atoms. There are one shorter (2.68 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Cr, and four Al atoms.
DOI: 10.17188/1664793
title: Materials Data on Cu2SiP4 by Materials Project

description: (Cu)2SiP4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eight 214424-22-3 molecules and sixteen copper molecules.
DOI: 10.17188/1664794
title: Materials Data on Co5P4(HO2)10 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: 10.17188/1664795
title: Materials Data on Dy4C5 by Materials Project

description: Dy4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Dy–C bond distances ranging from 2.45–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to five C+2.40- atoms to form DyC5 trigonal bipyramids that share corners with two equivalent CDy5C octahedra, corners with four equivalent DyC5 trigonal bipyramids, and edges with two equivalent DyC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Dy–C bond distances ranging from 2.41–2.67 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Dy3+ atoms to form CDy6 octahedra that share corners with four equivalent CDy5C octahedra and edges with six CDy6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Dy3+ and one C+2.40- atom to form CDy5C octahedra that share corners with six CDy6 octahedra, corners with two equivalent DyC5 trigonal bipyramids, and edges with six CDy6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Dy3+ and one C+2.40- atom.
DOI: 10.17188/1664796
title: Materials Data on LiNdIn2 by Materials Project

description: LiNdIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.21 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.21 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Nd atoms.
DOI: 10.17188/1664797
title: Materials Data on YMg2V3S8 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: 10.17188/1664799
title: Materials Data on MgV2PbO7 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: 10.17188/1664800
title: Materials Data on Ce6Mg23Ge by Materials Project

description: Mg23Ce6Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. All Mg–Ce bond lengths are 3.48 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent GeCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Ce bond lengths are 3.63 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.32 Å. All Mg–Ce bond lengths are 3.45 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Ge atom. The Ce–Ge bond length is 2.95 Å. Ge is bonded to six equivalent Ce atoms to form GeCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.
DOI: 10.17188/1664801
title: Materials Data on Ho3GaS6 by Materials Project

description: Ho3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with five HoS7 pentagonal bipyramids, corners with three equivalent GaS4 tetrahedra, edges with five HoS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one HoS7 pentagonal bipyramid. There are a spread of Ho–S bond distances ranging from 2.66–2.96 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one GaS4 tetrahedra, edges with eight HoS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.98 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven HoS7 pentagonal bipyramids and edges with three HoS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to four Ho3+ atoms to form SHo4 tetrahedra that share corners with six SHo3Ga tetrahedra, corners with two equivalent SHo4Ga trigonal bipyramids, edges with three equivalent SHo4 tetrahedra, and an edgeedge with one SHo4Ga trigonal bipyramid. In the third S2- site, S2- is bonded to three Ho3+ and one Ga3+ atom to form distorted SHo3Ga tetrahedra that share corners with eight equivalent SHo4 tetrahedra, a cornercorner with one SHo4Ga trigonal bipyramid, and edges with two equivalent SHo4Ga trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Ga3+ atom to form distorted SHo4Ga trigonal bipyramids that share corners with five SHo3Ga tetrahedra, edges with four SHo3Ga tetrahedra, and edges with two equivalent SHo4Ga trigonal bipyramids.
DOI: 10.17188/1664802
title: Materials Data on Li2MnPO4F 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: 10.17188/1664804
title: Materials Data on Sm2Fe3Si5 by Materials Project

description: Sm2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.81–3.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.46 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.34 Å) and two longer (2.63 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Sm3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sm3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.79 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1664805
title: Materials Data on NiH12(N3O2)2 by Materials Project

description: NiH12(N3O2)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiH12(N3O2)2 clusters. Ni2+ is bonded in an octahedral geometry to six N1- atoms. There are four shorter (2.14 Å) and two longer (2.17 Å) Ni–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Ni2+ and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1664808
title: Materials Data on K2SrV3O9 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: 10.17188/1664809
title: Materials Data on V(SiO3)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: 10.17188/1664810
title: Materials Data on Ga2CuSe3O10 by Materials Project

description: CuGa2Se3O10 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent GaO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent CuO6 octahedra and an edgeedge with one GaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ga–O bond distances ranging from 1.90–2.30 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.79 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.
DOI: 10.17188/1664811
title: Materials Data on AlCr(WO4)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: 10.17188/1664812
title: Materials Data on Zr4Ir2N by Materials Project

description: Zr4Ir2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Zr–Ir bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ir and two equivalent N atoms. Both Zr–Ir bond lengths are 2.84 Å. Both Zr–N bond lengths are 2.33 Å. Ir is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1664813
title: Materials Data on Li2FeF4 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