cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727639
title: Materials Data on P5N6(Cl4O)2 by Materials Project

description: P5N6(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P5N6(OCl4)2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four N+2.17- atoms. There are a spread of P–N bond distances ranging from 1.56–1.77 Å. In the third P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.58 Å. The P–O bond length is 1.49 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.63 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. There are six inequivalent N+2.17- sites. In the first N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.17- site, N+2.17- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+ and one N+2.17- atom. The N–N bond length is 1.24 Å. In the fifth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+, one N+2.17-, and one O2- atom. The N–O bond length is 3.00 Å. In the sixth N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.17- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1727640
title: Materials Data on Li2V3O6 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: 10.17188/1727641
title: Materials Data on Li3MnO2F 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: 10.17188/1727642
title: Materials Data on Na2CaAl10(H3O10)2 by Materials Project

description: Na2CaAl10(HO10)2(H2)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Na2CaAl10(HO10)2 framework. In the Na2CaAl10(HO10)2 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.42 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H1+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO4 tetrahedra. Both Ca–H bond lengths are 2.65 Å. There are two shorter (2.31 Å) and four longer (2.95 Å) Ca–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and corners with four AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. H1+ is bonded in a single-bond geometry to one Ca2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Al3+ atoms to form distorted edge-sharing ONa2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms.
DOI: 10.17188/1727643
title: Materials Data on Pr2InCuSe5 by Materials Project

description: Pr2CuInSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.06–3.33 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.04–3.32 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Cu–Se bond distances ranging from 2.41–2.61 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.92 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share corners with six SePr4Cu trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with nine SePr4Cu trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Pr3+, three equivalent Cu1+, and one In3+ atom. In the third Se2- site, Se2- is bonded to four Pr3+ and one Cu1+ atom to form distorted SePr4Cu trigonal bipyramids that share corners with four equivalent SePr4In square pyramids, corners with six SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with eleven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and edges with three SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three equivalent Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with nine SePr3In2 trigonal bipyramids, edges with three equivalent SePr4In square pyramids, and edges with six SePr3In2 trigonal bipyramids.
DOI: 10.17188/1727644
title: Materials Data on Ba4(NbSe4)3 by Materials Project

description: Ba4(NbSe4)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with four NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with four NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Ba–Se bond distances ranging from 3.42–3.83 Å. In the second Ba2+ site, Ba2+ is bonded to twelve Se+1.92- atoms to form distorted BaSe12 cuboctahedra that share corners with six BaSe12 cuboctahedra, corners with five NbSe6 octahedra, faces with eight BaSe12 cuboctahedra, and faces with five NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ba–Se bond distances ranging from 3.42–3.81 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.64 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra and faces with six BaSe12 cuboctahedra. There are four shorter (2.59 Å) and two longer (2.63 Å) Nb–Se bond lengths. In the third Nb5+ site, Nb5+ is bonded to six Se+1.92- atoms to form NbSe6 octahedra that share corners with six BaSe12 cuboctahedra, faces with six BaSe12 cuboctahedra, and faces with two equivalent NbSe6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se+1.92- sites. In the first Se+1.92- site, Se+1.92- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the second Se+1.92- site, Se+1.92- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third Se+1.92- site, Se+1.92- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth Se+1.92- site, Se+1.92- is bonded in a 2-coordinate geometry to four Ba2+ and two Nb5+ atoms.
DOI: 10.17188/1727645
title: Materials Data on Eu2Si3Ag by Materials Project

description: Eu2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to two equivalent Ag and ten Si atoms to form a mixture of edge and face-sharing EuSi10Ag2 cuboctahedra. Both Eu–Ag bond lengths are 3.30 Å. There are a spread of Eu–Si bond distances ranging from 3.18–3.36 Å. In the second Eu site, Eu is bonded to four equivalent Ag and eight Si atoms to form a mixture of edge and face-sharing EuSi8Ag4 cuboctahedra. There are two shorter (3.28 Å) and two longer (3.29 Å) Eu–Ag bond lengths. There are a spread of Eu–Si bond distances ranging from 3.28–3.33 Å. Ag is bonded in a 9-coordinate geometry to six Eu and three Si atoms. There are one shorter (2.49 Å) and two longer (2.50 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Eu, one Ag, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Eu, one Ag, and two Si atoms. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1727646
title: Materials Data on Sr2YTi2AlO7 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: 10.17188/1727647
title: Materials Data on LiCa3 by Materials Project

description: Ca3Li is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ca atoms to form LiCa12 cuboctahedra that share corners with six equivalent LiCa12 cuboctahedra, corners with twelve equivalent CaLi4Ca8 cuboctahedra, edges with eighteen equivalent CaLi4Ca8 cuboctahedra, faces with eight equivalent LiCa12 cuboctahedra, and faces with twelve equivalent CaLi4Ca8 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.75 Å) Li–Ca bond lengths. Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form CaLi4Ca8 cuboctahedra that share corners with four equivalent LiCa12 cuboctahedra, corners with fourteen equivalent CaLi4Ca8 cuboctahedra, edges with six equivalent LiCa12 cuboctahedra, edges with twelve equivalent CaLi4Ca8 cuboctahedra, faces with four equivalent LiCa12 cuboctahedra, and faces with sixteen equivalent CaLi4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.80 Å.
DOI: 10.17188/1727648
title: Materials Data on Hf2Co7 by Materials Project

description: Co7Hf2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to fourteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Co8 cuboctahedra. There are four shorter (2.37 Å) and four longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Hf and eight Co atoms to form a mixture of face, edge, and corner-sharing CoHf4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.33–2.49 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Hf and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.77 Å.
DOI: 10.17188/1727649
title: Materials Data on V4O5F7 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: 10.17188/1727650
title: Materials Data on Dy2(Ni5B3)3 by Materials Project

description: DyDy(Ni5B3)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of eight dysprosium molecules and one Dy(Ni5B3)3 framework. In the Dy(Ni5B3)3 framework, Dy3+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.78–2.94 Å. There are ten inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.15 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.34 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.15 Å. In the fourth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 1.98–2.14 Å. In the fifth Ni+1.40+ site, Ni+1.40+ is bonded in an octahedral geometry to six B3- atoms. There are two shorter (2.36 Å) and four longer (2.48 Å) Ni–B bond lengths. In the sixth Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.15 Å) Ni–B bond lengths. In the seventh Ni+1.40+ site, Ni+1.40+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.56 Å. In the eighth Ni+1.40+ site, Ni+1.40+ is bonded in a see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.16 Å. In the ninth Ni+1.40+ site, Ni+1.40+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Ni–B bond lengths. In the tenth Ni+1.40+ site, Ni+1.40+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.23 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+, seven Ni+1.40+, and one B3- atom. The B–B bond length is 1.98 Å. In the second B3- site, B3- is bonded to seven Ni+1.40+ atoms to form distorted corner-sharing BNi7 pentagonal bipyramids. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. The B–B bond length is 1.87 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.40+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 6-coordinate geometry to one Dy3+, six Ni+1.40+, and one B3- atom. The B–B bond length is 1.71 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+, seven Ni+1.40+, and one B3- atom.
DOI: 10.17188/1727651
title: Materials Data on Li2Fe2Si5O13 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: 10.17188/1727652
title: Materials Data on FeCSO7 by Materials Project

description: FeCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeCSO7 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom.
DOI: 10.17188/1727653
title: Materials Data on CaCr2O4 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: 10.17188/1727654
title: Materials Data on TmSiRu2C by Materials Project

description: TmRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Tm–Si bond lengths are 3.11 Å. All Tm–C bond lengths are 2.64 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.46 Å) and one longer (2.47 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Tm3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CTm4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1727655
title: Materials Data on MnNiP2O7 by Materials Project

description: MnNiP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.37 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.25 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 MnO6 octahedra, corners with three equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom.
DOI: 10.17188/1727656
title: Materials Data on MoSe by Materials Project

description: MoSe is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, corner, and face-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.62 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Mo2+ atoms.