cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744929
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms.
DOI: 10.17188/1744930
title: Materials Data on Ba(BrF4)2 by Materials Project

description: Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.
DOI: 10.17188/1744931
title: Materials Data on BaSr3Ti4O12 by Materials Project

description: BaSr3Ti4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.86 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.80 Å) and four longer (2.81 Å) Sr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.97 Å) and five longer (1.98 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1744932
title: Materials Data on MnH2(SO4)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: 10.17188/1744933
title: Materials Data on LiEu4(BN2)3 by Materials Project

description: LiEu4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent EuN6 octahedra. All Li–N bond lengths are 2.33 Å. Eu2+ is bonded to six equivalent N3- atoms to form distorted EuN6 octahedra that share corners with six equivalent EuN6 octahedra, edges with six equivalent EuN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Eu–N bond lengths are 2.65 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 1-coordinate geometry to one Li1+, four equivalent Eu2+, and one B3+ atom.
DOI: 10.17188/1744934
title: Materials Data on CdCu3NiSe4 by Materials Project

description: NiCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.35 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. Se2- is bonded to one Ni2+, three equivalent Cu+1.33+, and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeCdCu3Ni trigonal bipyramids.
DOI: 10.17188/1744936
title: Materials Data on K2EuCl5 by Materials Project

description: K2EuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.44 Å. Eu3+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.80–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Eu3+ atom to form distorted ClK4Eu trigonal bipyramids that share corners with four equivalent ClK2Eu2 tetrahedra, corners with eight ClK4Eu trigonal bipyramids, edges with four equivalent ClK2Eu2 tetrahedra, an edgeedge with one ClK4Eu trigonal bipyramid, and a faceface with one ClK4Eu trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Eu3+ atom to form distorted ClK4Eu trigonal bipyramids that share corners with eight equivalent ClK2Eu2 tetrahedra, corners with four equivalent ClK4Eu trigonal bipyramids, edges with two equivalent ClK2Eu2 tetrahedra, edges with three ClK4Eu trigonal bipyramids, and a faceface with one ClK4Eu trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Eu3+ atoms to form distorted ClK2Eu2 tetrahedra that share corners with six equivalent ClK2Eu2 tetrahedra, corners with six ClK4Eu trigonal bipyramids, an edgeedge with one ClK2Eu2 tetrahedra, and edges with three ClK4Eu trigonal bipyramids.
DOI: 10.17188/1744937
title: Materials Data on Rb2LiPrF6 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: 10.17188/1744938
title: Materials Data on KPH3O4 by Materials Project

description: KPH3O4 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 5-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.81 Å. There are a spread of K–O bond distances ranging from 2.82–3.06 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.82–3.00 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one P4+, and one H1+ atom.
DOI: 10.17188/1744939
title: Materials Data on K2BiAuBr6 by Materials Project

description: K2AuBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All K–Br bond lengths are 4.01 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.80 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Au1+, and one Bi3+ atom.
DOI: 10.17188/1744940
title: Materials Data on MgAg2 by Materials Project

description: AgAgMg is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ag atoms. There are a spread of Mg–Ag bond distances ranging from 3.17–3.28 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Mg and six equivalent Ag atoms to form a mixture of corner, edge, and face-sharing AgMg6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.77 Å. In the second Ag site, Ag is bonded to six equivalent Mg and six Ag atoms to form a mixture of corner, edge, and face-sharing AgMg6Ag6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.88 Å) Ag–Ag bond lengths.
DOI: 10.17188/1744941
title: Materials Data on Hf4Si7Ni4 by Materials Project

description: Hf4Ni4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, faces with four equivalent NiSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Hf–Si bond distances ranging from 2.70–2.87 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, an edgeedge with one HfSi7 pentagonal bipyramid, faces with four equivalent NiSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Hf–Si bond distances ranging from 2.69–2.87 Å. Ni1+ is bonded to six Si+2.86- atoms to form distorted NiSi6 octahedra that share corners with six equivalent NiSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent NiSi6 octahedra, faces with two equivalent NiSi6 octahedra, and faces with four HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Hf4+, four equivalent Ni1+, and one Si+2.86- atom. The Si–Si bond length is 2.35 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Hf4+ and two equivalent Si+2.86- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Hf4+ and four equivalent Ni1+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 2-coordinate geometry to four Hf4+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1744942
title: Materials Data on MoPO5 by Materials Project

description: MoOPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.75–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees 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 distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1744943
title: Materials Data on Li5FeOF5 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: 10.17188/1744944
title: Materials Data on SmMg2W3S8 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: 10.17188/1744945
title: Materials Data on Tb2Fe4Si9 by Materials Project

description: Tb2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb4+ is bonded in a 6-coordinate geometry to eight Si+2.22- atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 10-coordinate geometry to ten Si+2.22- atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe3+ site, Fe3+ is bonded to seven Si+2.22- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.47 Å. There are five inequivalent Si+2.22- sites. In the first Si+2.22- site, Si+2.22- is bonded in a 11-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si+2.22- site, Si+2.22- is bonded in a 4-coordinate geometry to one Tb4+, four equivalent Fe3+, and six Si+2.22- atoms. There are three shorter (2.65 Å) and three longer (2.67 Å) Si–Si bond lengths. In the third Si+2.22- site, Si+2.22- is bonded in a 10-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and four Si+2.22- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+2.22- site, Si+2.22- is bonded in a 6-coordinate geometry to three equivalent Tb4+, three equivalent Fe3+, and three equivalent Si+2.22- atoms. In the fifth Si+2.22- site, Si+2.22- is bonded in a 8-coordinate geometry to six equivalent Fe3+ and eight Si+2.22- atoms.
DOI: 10.17188/1744946
title: Materials Data on Mn(CdN)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: 10.17188/1744947
title: Materials Data on Mg3V2(Si2O7)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: 10.17188/1744948
title: Materials Data on Sr5Cr3O12F by Materials Project

description: Sr5Cr3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.91 Å. Both Sr–F bond lengths are 3.04 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. F1- is bonded to six equivalent Sr2+ atoms to form face-sharing FSr6 octahedra.
DOI: 10.17188/1744949
title: Materials Data on PmPu3 by Materials Project

description: Pu3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with twelve equivalent PuPm4Pu8 cuboctahedra, edges with eight equivalent PmPu12 cuboctahedra, edges with sixteen PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with fourteen PuPm4Pu8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.46 Å) Pu–Pu bond lengths. All Pu–Pm bond lengths are 3.46 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PuPm4Pu8 cuboctahedra, corners with eight equivalent PmPu12 cuboctahedra, edges with twenty-four PuPm4Pu8 cuboctahedra, faces with six equivalent PmPu12 cuboctahedra, and faces with twelve PuPm4Pu8 cuboctahedra. All Pu–Pm bond lengths are 3.42 Å. Pm is bonded to twelve Pu atoms to form PmPu12 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with eight equivalent PuPm4Pu8 cuboctahedra, edges with eight equivalent PmPu12 cuboctahedra, edges with sixteen equivalent PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with fourteen PuPm4Pu8 cuboctahedra.
DOI: 10.17188/1744950
title: Materials Data on Fe6O11F 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