cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685407
title: Materials Data on Na4Eu2SiP4 by Materials Project

description: Na4Eu2SiP4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Si4- and five P1- atoms. The Na–Si bond length is 3.22 Å. There are a spread of Na–P bond distances ranging from 3.03–3.25 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P1- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.14 Å. In the third Na1+ site, Na1+ is bonded to four P1- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent SiNaEuP4 tetrahedra, corners with six NaP4 trigonal pyramids, and an edgeedge with one SiNaEuP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.85–3.07 Å. In the fourth Na1+ site, Na1+ is bonded to four P1- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent SiNaEuP4 tetrahedra, corners with four equivalent NaP4 trigonal pyramids, and an edgeedge with one SiNaEuP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.93–3.16 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 5-coordinate geometry to five P1- atoms. There are a spread of Eu–P bond distances ranging from 2.99–3.14 Å. In the second Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Eu–Si bond length is 3.22 Å. There are a spread of Eu–P bond distances ranging from 2.98–3.36 Å. Si4- is bonded to one Na1+, one Eu2+, and four P1- atoms to form distorted SiNaEuP4 tetrahedra that share corners with four NaP4 trigonal pyramids and edges with two NaP4 trigonal pyramids. There are a spread of Si–P bond distances ranging from 2.28–2.34 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to four Na1+, three Eu2+, and one Si4- atom. In the second P1- site, P1- is bonded in a 8-coordinate geometry to four Na1+, three Eu2+, and one Si4- atom. In the third P1- site, P1- is bonded in a 8-coordinate geometry to four Na1+, three Eu2+, and one Si4- atom. In the fourth P1- site, P1- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Eu2+, and one Si4- atom.
DOI: 10.17188/1685408
title: Materials Data on Dy5(SiB4)2 by Materials Project

description: Dy5Si2B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine B and three equivalent Si atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.97 Å. There are one shorter (3.06 Å) and two longer (3.12 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing DySi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Dy–B bond lengths are 2.73 Å. All Dy–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Dy and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Dy and three B atoms. The B–B bond length is 1.84 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Dy and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Dy and one Si atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1685409
title: Materials Data on K11LiMn4O16 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: 10.17188/1685410
title: Materials Data on CsTbMnSe3 by Materials Project

description: CsTbMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.99 Å. Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent TbSe6 octahedra, edges with two equivalent TbSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.91 Å) and four longer (2.92 Å) Tb–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent TbSe6 octahedra. There are two shorter (2.48 Å) and two longer (2.61 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Tb3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Mn2+ atoms.
DOI: 10.5281/zenodo.4485005
title: OEKG - The Open Event Knowledge Graph

description: The Open Event Knowledge Graph (OEKG) is novel event-centric knowledge graph that is the focal point of integration of the different ESR projects conducted during the CLEOPATRA ITN project. The OEKG makes the extracted information available to the community and makes it accessible for a wide variety of applications and application domains within and beyond the Cleopatra ITN.
DOI: 10.17188/1685411
title: Materials Data on CaH8(BrO6)2 by Materials Project

description: CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.64 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a tetrahedral geometry to four O atoms. In the second Br site, Br is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1685412
title: Materials Data on Ni(ClO)2 by Materials Project

description: NiCl2O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two NiCl2 ribbons oriented in the (0, 1, 0) direction. In each NiCl2 ribbon, Ni is bonded in a square co-planar geometry to four Cl atoms. All Ni–Cl bond lengths are 2.33 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Ni atoms.
DOI: 10.17188/1685413
title: Materials Data on NaV6O11 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: 10.17188/1685414
title: Materials Data on KLiYF5 by Materials Project

description: LiKYF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.08 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form edge-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.36 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.35 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.
DOI: 10.17188/1685415
title: Materials Data on NaMgHg2 by Materials Project

description: NaMgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMgHg2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 3.02 Å. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.01 Å. Hg is bonded in a linear geometry to one Na and one Mg atom.
DOI: 10.17188/1685416
title: Materials Data on Tm4Ge6Ir7 by Materials Project

description: Tm4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent Ir and six equivalent Ge atoms to form TmGe6Ir6 cuboctahedra that share corners with twelve equivalent TmGe6Ir6 cuboctahedra, faces with six equivalent TmGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Tm–Ir bond lengths are 2.96 Å. All Tm–Ge bond lengths are 3.01 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent TmGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.65 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.
DOI: 10.17188/1685417
title: Materials Data on RbAgC2 by Materials Project

description: RbAgC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent C1- atoms to form a mixture of face and edge-sharing RbC8 hexagonal bipyramids. All Rb–C bond lengths are 3.28 Å. Ag1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ag–C bond lengths are 2.04 Å. C1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1685418
title: Materials Data on LiBH5N by Materials Project

description: LiNH2BH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH2BH3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to one N3- and five H1+ atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–H bond distances ranging from 1.99–2.20 Å. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom.
DOI: 10.17188/1685419
title: Materials Data on LiCoPO4 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: 10.17188/1685420
title: Materials Data on KNa2RuF6 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: 10.17188/1685421
title: Materials Data on SrH10Pb2Br6O5 by Materials Project

description: SrPb2H10O5Br6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. Both Sr–Br bond lengths are 3.31 Å. Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.02–3.51 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Sr2+ and two equivalent Pb2+ atoms.
DOI: 10.5519/qd.5a3y06j9
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (508 records)
DOI: 10.17188/1685422
title: Materials Data on Rb2AlHgF6 by Materials Project

description: Rb2HgAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent AlF6 octahedra. All Rb–F bond lengths are 3.17 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.60 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1685423
title: Materials Data on K6Zn3Cl10 by Materials Project

description: K6Zn3Cl10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.21–3.26 Å. In the second K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.59 Å. In the third K site, K is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The K–Zn bond length is 3.66 Å. There are a spread of K–Cl bond distances ranging from 3.09–3.63 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.41 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.31 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.32 Å. In the second Zn site, Zn is bonded in a distorted trigonal non-coplanar geometry to three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.37–2.45 Å. In the third Zn site, Zn is bonded in a trigonal non-coplanar geometry to one K and three Cl atoms. There are a spread of Zn–Cl bond distances ranging from 2.38–2.43 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded to three K and one Zn atom to form a mixture of distorted edge and corner-sharing ClK3Zn trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the third Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Zn atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the fifth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom. In the sixth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Zn atom. In the seventh Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn trigonal bipyramids that share corners with two equivalent ClK4Zn square pyramids, an edgeedge with one ClK4Zn square pyramid, and an edgeedge with one ClK3Zn trigonal pyramid. In the eighth Cl site, Cl is bonded to four K and one Zn atom to form distorted ClK4Zn square pyramids that share corners with two equivalent ClK4Zn trigonal bipyramids, corners with two equivalent ClK3Zn trigonal pyramids, and an edgeedge with one ClK4Zn trigonal bipyramid. In the ninth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Zn atom. In the tenth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Zn atom.
DOI: 10.17188/1685424
title: Materials Data on LiVF4 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: 10.17188/1685425
title: Materials Data on Nd3(P3Pd10)2 by Materials Project

description: Nd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Pd atoms to form distorted NdPd16 tetrahedra that share edges with six equivalent NdPd16 tetrahedra and faces with four equivalent NdP6Pd12 cuboctahedra. There are four shorter (2.92 Å) and twelve longer (3.37 Å) Nd–Pd bond lengths. In the second Nd site, Nd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing NdP6Pd12 cuboctahedra. All Nd–Pd bond lengths are 3.04 Å. All Nd–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Nd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.08 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Nd, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.04 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Nd and eight Pd atoms.
DOI: 10.17188/1685426
title: Materials Data on LiMnPCO7 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