cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738473
title: Materials Data on Ti11Ni9Pt4 by Materials Project

description: Ti11Pt4Ni9 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal bipyramidal geometry to four Pt and four Ni atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ti–Pt bond lengths. All Ti–Ni bond lengths are 2.52 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Pt and six Ni atoms. Both Ti–Pt bond lengths are 2.63 Å. There are a spread of Ti–Ni bond distances ranging from 2.52–2.54 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Pt and six Ni atoms. Both Ti–Pt bond lengths are 2.64 Å. There are a spread of Ti–Ni bond distances ranging from 2.50–2.57 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to four Pt and four Ni atoms. There are a spread of Ti–Pt bond distances ranging from 2.65–2.68 Å. There are a spread of Ti–Ni bond distances ranging from 2.48–2.52 Å. In the fifth Ti site, Ti is bonded in a 9-coordinate geometry to three Pt and six Ni atoms. There are a spread of Ti–Pt bond distances ranging from 3.01–3.07 Å. There are a spread of Ti–Ni bond distances ranging from 2.48–2.69 Å. In the sixth Ti site, Ti is bonded in a 9-coordinate geometry to three Pt and six Ni atoms. There are a spread of Ti–Pt bond distances ranging from 2.84–2.91 Å. There are a spread of Ti–Ni bond distances ranging from 2.37–2.73 Å. In the seventh Ti site, Ti is bonded in a 7-coordinate geometry to one Pt and seven Ni atoms. The Ti–Pt bond length is 3.19 Å. There are a spread of Ti–Ni bond distances ranging from 2.57–2.69 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to eight Ti, two Pt, and four Ni atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Ni bond distances ranging from 2.77–2.82 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to seven Ti, one Pt, and four Ni atoms. There are a spread of Pt–Ni bond distances ranging from 2.77–2.84 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Ti and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.77 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to seven Ti, two Pt, and two Ni atoms. The Ni–Ni bond length is 2.61 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to seven Ti, two Pt, and one Ni atom. The Ni–Ni bond length is 2.60 Å.
DOI: 10.17188/1738474
title: Materials Data on LiCoP2O7 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: 10.17188/1738475
title: Materials Data on MgH by Materials Project

description: MgH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to four equivalent H atoms to form corner-sharing MgH4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Mg–H bond lengths. H is bonded to four equivalent Mg atoms to form corner-sharing HMg4 tetrahedra.
DOI: 10.17188/1738476
title: Materials Data on Sr2AlGa3 by Materials Project

description: Sr2Ga3Al is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to nine Ga and three equivalent Al atoms to form a mixture of edge and face-sharing SrAl3Ga9 cuboctahedra. All Sr–Ga bond lengths are 3.48 Å. All Sr–Al bond lengths are 3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the second Ga site, Ga is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Al atoms. All Ga–Al bond lengths are 2.54 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. Al is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Ga atoms.
DOI: 10.17188/1738477
title: Materials Data on Mn3Co2Sn(PO4)6 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: 10.17188/1738478
title: Materials Data on Y5B4Rh15 by Materials Project

description: Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1738480
title: Materials Data on KCr2Fe3O14 by Materials Project

description: KCr2Fe3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent CrO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.78 Å) and six longer (2.94 Å) K–O bond lengths. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent CrO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.90 Å) and two longer (2.07 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Cr, and one Fe atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms.
DOI: 10.17188/1738481
title: Materials Data on LaSn2Rh by Materials Project

description: LaRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All La–Rh bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.49–3.70 Å. Rh is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.56 Å) and four longer (2.67 Å) Rh–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to six equivalent La, one Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms.
DOI: 10.17188/1738482
title: Materials Data on SnPbO3 by Materials Project

description: PbSnO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–3.23 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Sn–O bond distances ranging from 2.08–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1738483
title: Materials Data on MnZn2SbO6 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: 10.17188/1738484
title: Materials Data on TaSeN 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: 10.17188/1738485
title: Materials Data on UGa5Fe by Materials Project

description: UFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (3.03 Å) U–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent U, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1738486
title: Materials Data on Li2Mn2Si3O10 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: 10.17188/1738487
title: Materials Data on Nd3Ta(Cl3O2)2 by Materials Project

description: Nd3Ta(O2Cl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd3+ is bonded in a 2-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Nd–O bond lengths are 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.89–3.08 Å. Ta5+ is bonded to five O2- atoms to form corner-sharing TaO5 trigonal bipyramids. There is three shorter (1.91 Å) and two longer (1.98 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1738488
title: Materials Data on SmAlAu by Materials Project

description: SmAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Sm–Au bond distances ranging from 3.08–3.46 Å. There are a spread of Sm–Al bond distances ranging from 3.16–3.42 Å. Au is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.66–2.81 Å. Al is bonded in a 4-coordinate geometry to six equivalent Sm and four equivalent Au atoms.
DOI: 10.17188/1738489
title: Materials Data on Ba2InOsO6 by Materials Project

description: Ba2InOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 2.95 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.00 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Os5+, and one In3+ atom.
DOI: 10.17188/1738490
title: Materials Data on Mn2CrFe3(PO4)6 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: 10.17188/1738491
title: Materials Data on Cu3Mo2O9 by Materials Project

description: Cu3Mo2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three MoO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.
DOI: 10.17188/1738492
title: Materials Data on LiCoSiO4 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: 10.17188/1738494
title: Materials Data on Hg(OF)2 by Materials Project

description: Hg(OF)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Hg(OF)2 sheets oriented in the (0, 0, 1) direction. Hg is bonded in a 8-coordinate geometry to four equivalent O and four equivalent F atoms. There are two shorter (2.29 Å) and two longer (2.39 Å) Hg–O bond lengths. There are two shorter (2.39 Å) and two longer (2.46 Å) Hg–F bond lengths. O is bonded in a water-like geometry to two equivalent Hg atoms. F is bonded in a water-like geometry to two equivalent Hg atoms.
DOI: 10.17188/1738495
title: Materials Data on Li2MgGa by Materials Project

description: Li2MgGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.83 Å. In the second Li site, Li is bonded to four equivalent Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. All Li–Ga bond lengths are 2.83 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Mg–Ga bond lengths are 2.83 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1738496
title: Materials Data on AcZn2Cd by Materials Project

description: AcCdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to six equivalent Cd and eight equivalent Zn atoms. All Ac–Cd bond lengths are 3.65 Å. All Ac–Zn bond lengths are 3.16 Å. Cd is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Zn atoms. All Cd–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Cd atoms.
DOI: 10.17188/1738497
title: Materials Data on Ba2LaTlCu2O7 by Materials Project

description: Ba2LaCu2TlO7 crystallizes in the orthorhombic Pmm2 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 2.66–2.99 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.53 Å) and two longer (2.54 Å) La–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 17–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1738498
title: Materials Data on CoMoP2 by Materials Project

description: MoCoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent P3- atoms to form edge-sharing MoP6 octahedra. All Mo–P bond lengths are 2.49 Å. Co2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Co–P bond lengths are 2.27 Å. P3- is bonded in a 3-coordinate geometry to three equivalent Mo4+, three equivalent Co2+, and one P3- atom. The P–P bond length is 2.45 Å.