cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715056
title: Materials Data on LaCu9Sn4 by Materials Project

description: LaCu9Sn4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.58 Å) and eight longer (3.80 Å) La–Cu bond lengths. All La–Sn bond lengths are 3.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to two equivalent La, seven Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.14 Å. There are two shorter (2.82 Å) and two longer (2.86 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a distorted cuboctahedral geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.51 Å. All Cu–Sn bond lengths are 2.62 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent La, eight Cu, and two equivalent Sn atoms. There are two shorter (2.53 Å) and one longer (2.74 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.70 Å. Sn is bonded in a 12-coordinate geometry to two equivalent La, seven Cu, and three equivalent Sn atoms. There are two shorter (2.87 Å) and one longer (3.00 Å) Sn–Sn bond lengths.
DOI: 10.17188/1715057
title: Materials Data on Cd(CoO2)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: 10.17188/1715058
title: Materials Data on YbCu(WO4)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: 10.17188/1715059
title: Materials Data on NbCr3(AgS4)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: 10.17188/1715060
title: Materials Data on Sm2Ga2Co15 by Materials Project

description: Sm2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.93–3.32 Å. The Sm–Ga bond length is 3.00 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Sm, eight Co, and two equivalent Ga atoms to form distorted CoSm2Ga2Co8 cuboctahedra that share corners with fourteen CoSm2Ga2Co8 cuboctahedra, edges with six equivalent CoSm3GaCo8 cuboctahedra, and faces with ten CoSm2Ga2Co8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Sm, eight Co, and two equivalent Ga atoms. There are two shorter (2.43 Å) and four longer (2.57 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Sm, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoSm3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. The Co–Ga bond length is 2.60 Å. Ga is bonded in a 7-coordinate geometry to one Sm, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.
DOI: 10.17188/1715061
title: Materials Data on ScZnPd by Materials Project

description: ScPdZn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Zn atoms. There are a spread of Sc–Pd bond distances ranging from 2.78–2.84 Å. There are two shorter (3.00 Å) and four longer (3.16 Å) Sc–Zn bond lengths. Pd is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.69 Å. Zn is bonded to six equivalent Sc, four equivalent Pd, and two equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnSc6Zn2Pd4 cuboctahedra. Both Zn–Zn bond lengths are 2.66 Å.
DOI: 10.17188/1715062
title: Materials Data on LiNi3P4O15 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: 10.17188/1715063
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZnAl2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.59 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.31 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.55 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1715064
title: Materials Data on Ti4(Fe2O5)3 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: 10.17188/1715065
title: Materials Data on Ta4Be by Materials Project

description: BeTa4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight BeTa4 clusters. Be is bonded in a tetrahedral geometry to four equivalent Ta atoms. All Be–Ta bond lengths are 2.18 Å. Ta is bonded in a distorted single-bond geometry to one Be atom.
DOI: 10.17188/1715066
title: Materials Data on Mn6HO12 by Materials Project

description: Mn6HO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.03 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.83+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms.
DOI: 10.17188/1715067
title: Materials Data on Li4Mg by Materials Project

description: Li4Mg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. There are three shorter (3.04 Å) and six longer (3.11 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.07 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with three equivalent MgLi6Mg6 cuboctahedra, corners with nine LiLi9Mg3 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with twenty-one LiLi9Mg3 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. There are three shorter (3.05 Å) and six longer (3.11 Å) Li–Li bond lengths. In the third Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with three equivalent MgLi6Mg6 cuboctahedra, corners with nine LiLi9Mg3 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with twenty-one LiLi9Mg3 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. There are three shorter (3.04 Å) and six longer (3.11 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with three equivalent MgLi6Mg6 cuboctahedra, corners with nine LiLi9Mg3 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with twenty-one LiLi9Mg3 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.11 Å. In the fifth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with three equivalent MgLi6Mg6 cuboctahedra, corners with nine LiLi9Mg3 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with twenty-one LiLi9Mg3 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. There are three shorter (3.04 Å) and six longer (3.11 Å) Li–Li bond lengths. In the sixth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with three equivalent MgLi6Mg6 cuboctahedra, corners with nine LiLi9Mg3 cuboctahedra, edges with three equivalent MgLi6Mg6 cuboctahedra, edges with twenty-one LiLi9Mg3 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.11 Å. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six LiLi12 cuboctahedra, corners with six equivalent MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with twelve equivalent LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å.
DOI: 10.17188/1715068
title: Materials Data on Zn2AsO5 by Materials Project

description: Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.
DOI: 10.17188/1715069
title: Materials Data on CsCoH18N6(ClO2)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: 10.17188/1715070
title: Materials Data on KDyO3 by Materials Project

description: KDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All K–O bond lengths are 3.16 Å. Dy is bonded to six equivalent O atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.23 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Dy atoms.
DOI: 10.17188/1715071
title: Materials Data on NiH14C2N10(ClO3)2 by Materials Project

description: NiC2N10H10(O2Cl)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two NiC2N10H10(O2Cl)2 clusters. In each NiC2N10H10(O2Cl)2 cluster, Ni2+ is bonded in an octahedral geometry to four N1- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.12 Å) Ni–N bond lengths. Both Ni–Cl bond lengths are 2.55 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Ni2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one N1- atom. The N–N bond length is 1.35 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. Cl1- is bonded in a single-bond geometry to one Ni2+ atom.
DOI: 10.17188/1715072
title: Materials Data on PrDyC4 by Materials Project

description: DyPrC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.54 Å) and eight longer (2.75 Å) Dy–C bond lengths. Pr3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.54 Å) and eight longer (2.75 Å) Pr–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Dy3+, one Pr3+, and one C+1.50- atom. The C–C bond length is 1.29 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Dy3+, four equivalent Pr3+, and one C+1.50- atom. The C–C bond length is 1.31 Å.
DOI: 10.17188/1715073
title: Materials Data on Be8NbCr3 by Materials Project

description: Be8NbCr3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Cr atoms to form BeBe6Nb3Cr3 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Nb3Cr3 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. There are three shorter (2.19 Å) and three longer (2.26 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.54 Å. All Be–Cr bond lengths are 2.55 Å. In the second Be site, Be is bonded to six Be and six Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve BeBe6Nb2Cr4 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Nb3Cr3 cuboctahedra. All Be–Be bond lengths are 2.13 Å. There are three shorter (2.53 Å) and three longer (2.54 Å) Be–Cr bond lengths. In the third Be site, Be is bonded to six Be, two equivalent Nb, and four Cr atoms to form BeBe6Nb2Cr4 cuboctahedra that share corners with eighteen BeBe6Nb3Cr3 cuboctahedra, edges with six BeBe6Nb2Cr4 cuboctahedra, and faces with eighteen BeBe6Nb3Cr3 cuboctahedra. There are two shorter (2.12 Å) and two longer (2.21 Å) Be–Be bond lengths. Both Be–Nb bond lengths are 2.57 Å. There are a spread of Be–Cr bond distances ranging from 2.50–2.68 Å. In the fourth Be site, Be is bonded to six Be, one Nb, and five Cr atoms to form BeBe6NbCr5 cuboctahedra that share corners with eighteen BeBe6Nb3Cr3 cuboctahedra, edges with six BeBe6Nb2Cr4 cuboctahedra, and faces with eighteen BeBe6Nb3Cr3 cuboctahedra. There are two shorter (2.12 Å) and two longer (2.20 Å) Be–Be bond lengths. The Be–Nb bond length is 2.58 Å. There are a spread of Be–Cr bond distances ranging from 2.46–2.51 Å. Nb is bonded in a 3-coordinate geometry to twelve Be and four Cr atoms. There are one shorter (2.68 Å) and three longer (2.69 Å) Nb–Cr bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 9-coordinate geometry to twelve Be, three equivalent Nb, and one Cr atom. The Cr–Cr bond length is 2.52 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Be and four Cr atoms. All Cr–Cr bond lengths are 2.65 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to twelve Be, one Nb, and three equivalent Cr atoms.
DOI: 10.17188/1715074
title: Materials Data on YPu3 by Materials Project

description: Pu3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc 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 Y atoms to form PuY4Pu8 cuboctahedra that share corners with four equivalent YPu12 cuboctahedra, corners with fourteen equivalent PuY4Pu8 cuboctahedra, edges with six equivalent YPu12 cuboctahedra, edges with twelve PuY4Pu8 cuboctahedra, faces with four equivalent YPu12 cuboctahedra, and faces with sixteen PuY4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) Pu–Y bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Y atoms to form PuY4Pu8 cuboctahedra that share corners with four equivalent YPu12 cuboctahedra, corners with fourteen PuY4Pu8 cuboctahedra, edges with six equivalent YPu12 cuboctahedra, edges with twelve equivalent PuY4Pu8 cuboctahedra, faces with four equivalent YPu12 cuboctahedra, and faces with sixteen PuY4Pu8 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.45 Å) Pu–Y bond lengths. Y is bonded to twelve Pu atoms to form YPu12 cuboctahedra that share corners with six equivalent YPu12 cuboctahedra, corners with twelve PuY4Pu8 cuboctahedra, edges with eighteen PuY4Pu8 cuboctahedra, faces with eight equivalent YPu12 cuboctahedra, and faces with twelve PuY4Pu8 cuboctahedra.
DOI: 10.17188/1715076
title: Materials Data on LiFe2(BO3)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: 10.17188/1715077
title: Materials Data on Li2FePO4F 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