cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705401
title: Materials Data on Tm2Te5 by Materials Project

description: Tm2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Tm2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Tm–Te bond distances ranging from 3.21–3.25 Å. In the second Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Tm–Te bond distances ranging from 3.14–3.28 Å. There are five inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.09 Å. In the second Te+1.20- site, Te+1.20- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and four equivalent Te+1.20- atoms. In the third Te+1.20- site, Te+1.20- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.09 Å. In the fourth Te+1.20- site, Te+1.20- is bonded to five Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeTm5 trigonal bipyramids. In the fifth Te+1.20- site, Te+1.20- is bonded in a 5-coordinate geometry to five Tm3+ atoms.
DOI: 10.17188/1705402
title: Materials Data on PmMgSe3 by Materials Project

description: MgPmSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent PmSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one PmSe6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are three shorter (2.72 Å) and three longer (2.77 Å) Mg–Se bond lengths. Pm3+ is bonded to six equivalent Se+1.67- atoms to form PmSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent PmSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are three shorter (2.92 Å) and three longer (2.95 Å) Pm–Se bond lengths. Se+1.67- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Pm3+ atoms.
DOI: 10.17188/1705403
title: Materials Data on SnO2 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: 10.17188/1705404
title: Materials Data on Fe3O5F 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: 10.17188/1705405
title: Materials Data on NdMgAu by Materials Project

description: MgNdAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.83 Å) and two longer (3.01 Å) Mg–Au bond lengths. Nd is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.16 Å) and one longer (3.20 Å) Nd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Nd atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.
DOI: 10.17188/1705406
title: Materials Data on Li2CoSiO4 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: 10.17188/1705407
title: Materials Data on Hf3AgHg3F20 by Materials Project

description: Hf3AgHg3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, corners with four equivalent HgF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one HgF7 pentagonal bipyramid. There are a spread of Hf–F bond distances ranging from 1.99–2.13 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent HfF7 pentagonal bipyramids, and edges with three equivalent HgF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.16–2.78 Å. Hg2+ is bonded to seven F1- atoms to form HgF7 pentagonal bipyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent HgF7 pentagonal bipyramids. There are a spread of Hg–F bond distances ranging from 2.28–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Hf4+, one Ag2+, and one Hg2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Hf4+ and two equivalent Hg2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Hf4+, one Ag2+, and one Hg2+ atom.
DOI: 10.17188/1705408
title: Materials Data on Y2AgHg by Materials Project

description: Y2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Y–Ag bond lengths are 3.20 Å. All Y–Hg bond lengths are 3.20 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1705409
title: Materials Data on KRb(SO4)2 by Materials Project

description: RbK(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.33 Å. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.80–3.18 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, two equivalent K, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb, one K, and one S atom. In the third O site, O is bonded in a single-bond geometry to one Rb, one K, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one K, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb, one K, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one K, and one S atom.
DOI: 10.17188/1705411
title: Materials Data on Zr5Zn39 by Materials Project

description: Zr5Zn39 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seventeen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.89–3.34 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Zr–Zn bond distances ranging from 3.14–3.47 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.90–3.08 Å. There are fourteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.10 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.97 Å. In the third Zn site, Zn is bonded to two Zr and ten Zn atoms to form a mixture of distorted face and corner-sharing ZnZr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.91 Å. In the fourth Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form face-sharing ZnZr2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.86 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.74 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.89 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.80–2.99 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two Zr and ten Zn atoms. There are two shorter (2.59 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to two Zr and nine Zn atoms. There are two shorter (2.48 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 10-coordinate geometry to three Zr and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.86 Å. In the twelfth Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Zr and eight Zn atoms. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to three Zr and seven Zn atoms. The Zn–Zn bond length is 2.74 Å. In the fourteenth Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form a mixture of face and corner-sharing ZnZr2Zn10 cuboctahedra.
DOI: 10.17188/1705412
title: Materials Data on MgSc2O4 by Materials Project

description: MgSc2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.24–2.66 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.01–2.20 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids.
DOI: 10.17188/1705413
title: Materials Data on Li2Co(CO3)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: 10.17188/1705414
title: Materials Data on Sm4Ni3Ge8 by Materials Project

description: Sm4Ni3Ge8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.24 Å. There are a spread of Sm–Ge bond distances ranging from 3.10–3.29 Å. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.21 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.33 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.07–3.26 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Sm–Ni bond lengths are 3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.27 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.39 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.38 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.38 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Ni, and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Sm, one Ni, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm, two equivalent Ni, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.94 Å. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Ni atoms. In the seventh Ge site, Ge is bonded in a 10-coordinate geometry to four Sm, two equivalent Ni, and four equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to four Sm and four Ni atoms.
DOI: 10.17188/1705415
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and five Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.72–3.04 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.16 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and six Si atoms. There are one shorter (2.93 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.15 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and three Si atoms. There are one shorter (3.00 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.01 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.33 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.94 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 6-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.85 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.66 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1705417
title: Materials Data on NdHoFe14B by Materials Project

description: HoNdFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to one Ho, two equivalent Nd, sixteen Fe, and one B atom. The Ho–Ho bond length is 3.59 Å. Both Ho–Nd bond lengths are 3.75 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.35 Å. The Ho–B bond length is 2.86 Å. Nd is bonded in a 6-coordinate geometry to two equivalent Ho, sixteen Fe, and two equivalent B atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.21 Å. Both Nd–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ho, one Nd, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Ho, one Nd, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Nd, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Ho, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Ho, two equivalent Nd, and eight Fe atoms to form corner-sharing FeNd2Ho2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Ho, two equivalent Nd, and six Fe atoms.
DOI: 10.17188/1705418
title: Materials Data on EuAl3Si by Materials Project

description: EuAl3Si crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to twelve Al and four equivalent Si atoms. There are a spread of Eu–Al bond distances ranging from 3.32–3.50 Å. All Eu–Si bond lengths are 3.32 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Al, and two equivalent Si atoms. Both Al–Al bond lengths are 2.63 Å. Both Al–Si bond lengths are 2.60 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Eu, four equivalent Al, and one Si atom. The Al–Si bond length is 2.52 Å. Si is bonded in a 9-coordinate geometry to four equivalent Eu and five Al atoms.
DOI: 10.17188/1705419
title: Materials Data on Ce2(MnCu3)3 by Materials Project

description: Ce2(MnCu3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mn and seven Cu atoms to form a mixture of distorted face and edge-sharing CeMn5Cu7 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.65–3.01 Å. There are a spread of Ce–Cu bond distances ranging from 2.77–3.07 Å. In the second Ce site, Ce is bonded to four Mn and eight Cu atoms to form distorted CeMn4Cu8 cuboctahedra that share edges with eight CeMn5Cu7 cuboctahedra and faces with two equivalent CeMn4Cu8 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.72–3.02 Å. There are a spread of Ce–Cu bond distances ranging from 2.87–3.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. Both Mn–Mn bond lengths are 2.65 Å. There are two shorter (2.53 Å) and four longer (2.68 Å) Mn–Cu bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to three Ce and eight Cu atoms. There are a spread of Mn–Cu bond distances ranging from 2.50–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.50 Å) and four longer (2.69 Å) Mn–Cu bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, one Mn, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.68 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, two Mn, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.66 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four Mn and six Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Mn and eight Cu atoms. Both Cu–Cu bond lengths are 2.46 Å.
DOI: 10.17188/1705421
title: Materials Data on NbFeO4 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