cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698977
title: Materials Data on Y(GePt)2 by Materials Project

description: Y(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.24–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.20–3.39 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are one shorter (2.43 Å) and four longer (2.52 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Pt atoms.
DOI: 10.17188/1698978
title: Materials Data on Cr3Co5O16 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: 10.17188/1698979
title: Materials Data on MnAlNi6 by Materials Project

description: MnNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Ni atoms to form MnNi12 cuboctahedra that share corners with four equivalent MnNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with twelve NiMn4Ni8 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.49 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent MnNi12 cuboctahedra, edges with sixteen equivalent NiMn2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Al bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four equivalent Mn and eight equivalent Ni atoms to form NiMn4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiMn2Al2Ni8 cuboctahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Mn, eight Ni, and two equivalent Al atoms to form distorted NiMn2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiMn2Al2Ni8 cuboctahedra, edges with four equivalent MnNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.54 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent MnNi12 cuboctahedra, edges with twenty-four NiMn4Ni8 cuboctahedra, faces with two equivalent MnNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.
DOI: 10.17188/1698981
title: Materials Data on Sr2P7Br by Materials Project

description: Sr2P7Br crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to seven P+0.43- and three equivalent Br1- atoms. There are a spread of Sr–P bond distances ranging from 3.16–3.67 Å. All Sr–Br bond lengths are 3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to twelve P+0.43- and one Br1- atom. There are a spread of Sr–P bond distances ranging from 3.15–3.40 Å. The Sr–Br bond length is 3.16 Å. There are three inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one Sr2+ and three equivalent P+0.43- atoms to form PSrP3 tetrahedra that share corners with three equivalent PSr3P2 trigonal bipyramids and corners with three equivalent BrSr4 trigonal pyramids. All P–P bond lengths are 2.19 Å. In the second P+0.43- site, P+0.43- is bonded to three Sr2+ and two P+0.43- atoms to form distorted PSr3P2 trigonal bipyramids that share a cornercorner with one PSrP3 tetrahedra, corners with six equivalent PSr3P2 trigonal bipyramids, corners with three equivalent BrSr4 trigonal pyramids, edges with four equivalent PSr3P2 trigonal bipyramids, and an edgeedge with one BrSr4 trigonal pyramid. The P–P bond length is 2.17 Å. In the third P+0.43- site, P+0.43- is bonded in a 6-coordinate geometry to three Sr2+ and three P+0.43- atoms. Both P–P bond lengths are 2.29 Å. Br1- is bonded to four Sr2+ atoms to form BrSr4 trigonal pyramids that share corners with three equivalent PSrP3 tetrahedra, corners with nine equivalent PSr3P2 trigonal bipyramids, corners with six equivalent BrSr4 trigonal pyramids, and edges with three equivalent PSr3P2 trigonal bipyramids.
DOI: 10.17188/1698982
title: Materials Data on CeSCl by Materials Project

description: CeSCl is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent S2- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing CeS4Cl3 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.81–2.84 Å. There are two shorter (2.94 Å) and one longer (3.13 Å) Ce–Cl bond lengths. S2- is bonded to four equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1698983
title: Materials Data on YbEuHg2 by Materials Project

description: YbEuHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Yb–Hg bond lengths are 3.32 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.32 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Eu atoms.
DOI: 10.17188/1698985
title: Materials Data on AgH4CSN2Cl by Materials Project

description: AgCN2H4SCl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgCN2H4SCl sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent Cl1- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.07 Å. There are one shorter (2.56 Å) and one longer (3.37 Å) Ag–Cl bond lengths. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded to three equivalent Ag1+ and one C4+ atom to form distorted corner-sharing SAg3C tetrahedra. Cl1- is bonded in a single-bond geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1698986
title: Materials Data on EuMoO5 by Materials Project

description: EuMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.52 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.41 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Eu and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Eu and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Eu and one Mo atom.
DOI: 10.17188/1698987
title: Materials Data on Tl(Mo3Se4)2 by Materials Project

description: Tl(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.81 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (3.05 Å) and six longer (3.35 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.
DOI: 10.17188/1698988
title: Materials Data on K(Nb3Te4)2 by Materials Project

description: K(Nb3Te4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Te2- atoms. All K–Te bond lengths are 3.51 Å. Nb+2.50+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Nb–Te bond distances ranging from 2.79–3.06 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Nb+2.50+ atoms.
DOI: 10.17188/1698989
title: Materials Data on CsAuC2 by Materials Project

description: CsAuC2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one cesium molecule and one AuC2 ribbon oriented in the (0, 0, 1) direction. In the AuC2 ribbon, Au1- is bonded in a linear geometry to two equivalent C atoms. Both Au–C bond lengths are 2.00 Å. C is bonded in a linear geometry to one Au1- and one C atom. The C–C bond length is 1.25 Å.
DOI: 10.17188/1698990
title: Materials Data on Li6Mn3V(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1698991
title: Materials Data on Cs2Mn(PO3)4 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: 10.17188/1698992
title: Materials Data on Li6Mn5SbO12 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: 10.17188/1698993
title: Materials Data on NaAl(SO10)2 by Materials Project

description: NaO6AlO6(SO4)2 is Heusler-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four sodium;hydroxide;pentahydrate molecules, eight sulfuric acid molecules, and four AlO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.88 Å. O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1698994
title: Materials Data on KNb4AsO13 by Materials Project

description: KNb4AsO13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms.
DOI: 10.17188/1698995
title: Materials Data on CaCuGe by Materials Project

description: CaCuGe crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.95–3.23 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.25 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.14–3.27 Å. There are a spread of Ca–Ge bond distances ranging from 3.00–3.11 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.11 Å. There are a spread of Ca–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.97 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.53–2.85 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms.
DOI: 10.17188/1698996
title: Materials Data on FePH6NO5 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: 10.17188/1698997
title: Materials Data on LiMnP2O7 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: 10.17188/1698999
title: Materials Data on Rb2NaTaCl6 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: 10.17188/1699000
title: Materials Data on TbBi3 by Materials Project

description: TbBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Bi atoms to form a mixture of face, edge, and corner-sharing TbBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.62 Å) Tb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Tb and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.62 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Tb and eight equivalent Bi atoms.
DOI: 10.17188/1699001
title: Materials Data on U(SiNi5)2 by Materials Project

description: UNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of U–Ni bond distances ranging from 2.67–3.09 Å. All U–Si bond lengths are 3.16 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one U, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.96 Å. Both Ni–Si bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one U, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.71 Å. Both Ni–Si bond lengths are 2.40 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent U, nine Ni, and two equivalent Si atoms. There are four shorter (2.44 Å) and one longer (2.83 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent U, eight Ni, and two equivalent Si atoms to form distorted NiU2Si2Ni8 cuboctahedra that share corners with four equivalent SiU2Ni10 cuboctahedra, corners with ten equivalent NiU2Si2Ni8 cuboctahedra, edges with two equivalent SiU2Ni10 cuboctahedra, edges with four equivalent NiU2Si2Ni8 cuboctahedra, faces with four equivalent SiU2Ni10 cuboctahedra, and faces with six equivalent NiU2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.40 Å. Both Ni–Si bond lengths are 2.30 Å. Si is bonded to two equivalent U and ten Ni atoms to form distorted SiU2Ni10 cuboctahedra that share corners with six equivalent SiU2Ni10 cuboctahedra, corners with eight equivalent NiU2Si2Ni8 cuboctahedra, edges with three equivalent SiU2Ni10 cuboctahedra, edges with four equivalent NiU2Si2Ni8 cuboctahedra, a faceface with one SiU2Ni10 cuboctahedra, and faces with eight equivalent NiU2Si2Ni8 cuboctahedra.
DOI: 10.17188/1699002
title: Materials Data on Fe5(OF4)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: 10.17188/1699003
title: Materials Data on LiCa2Pt by Materials Project

description: LiCa2Pt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Pt ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.38 Å. Ca is bonded in a distorted single-bond geometry to one Li and one Pt atom. The Ca–Pt bond length is 2.55 Å. Pt is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1699004
title: Materials Data on CuH28C10(N3Cl2)2 by Materials Project

description: CuCl4(C5H14N3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight schembl668226 molecules and four CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1699005
title: Materials Data on MgNb2Te4Cl10O 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: 10.17188/1699006
title: Materials Data on Ba3Ce by Materials Project

description: Ba3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Ce atoms to form distorted BaBa8Ce4 cuboctahedra that share corners with four equivalent CeBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ce4 cuboctahedra, edges with six equivalent CeBa12 cuboctahedra, edges with twelve equivalent BaBa8Ce4 cuboctahedra, faces with four equivalent CeBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ce4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.22–4.47 Å. There are two shorter (4.24 Å) and two longer (4.34 Å) Ba–Ce bond lengths. Ce is bonded to twelve equivalent Ba atoms to form CeBa12 cuboctahedra that share corners with six equivalent CeBa12 cuboctahedra, corners with twelve equivalent BaBa8Ce4 cuboctahedra, edges with eighteen equivalent BaBa8Ce4 cuboctahedra, faces with eight equivalent CeBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ce4 cuboctahedra.
DOI: 10.17188/1699007
title: Materials Data on Li5FeO4 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