cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687020
title: Materials Data on Dy(MnAl)6 by Materials Project

description: Dy(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.18 Å) and eight longer (3.31 Å) Dy–Mn bond lengths. There are a spread of Dy–Al bond distances ranging from 2.91–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Dy, four Mn, and six Al atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.63 Å. In the second Mn site, Mn is bonded to two equivalent Dy, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnDy2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.68 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Mn, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Dy, six Mn, and three Al atoms. There are one shorter (2.82 Å) and two longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Mn, and four Al atoms.
DOI: 10.17188/1687021
title: Materials Data on CaCrO3 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: 10.17188/1687022
title: Materials Data on Nd3Dy by Materials Project

description: DyNd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Nd atoms to form DyNd12 cuboctahedra that share corners with twelve equivalent DyNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Dy4 cuboctahedra, faces with six equivalent DyNd12 cuboctahedra, and faces with twelve equivalent NdNd8Dy4 cuboctahedra. All Dy–Nd bond lengths are 3.65 Å. Nd is bonded to four equivalent Dy and eight equivalent Nd atoms to form NdNd8Dy4 cuboctahedra that share corners with twelve equivalent NdNd8Dy4 cuboctahedra, edges with eight equivalent DyNd12 cuboctahedra, edges with sixteen equivalent NdNd8Dy4 cuboctahedra, faces with four equivalent DyNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Dy4 cuboctahedra. All Nd–Nd bond lengths are 3.65 Å.
DOI: 10.17188/1687023
title: Materials Data on PrSb2Au by Materials Project

description: PrAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.26 Å) and four longer (3.39 Å) Pr–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.89 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.16 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Au3+ atoms.
DOI: 10.17188/1687024
title: Materials Data on LaLuIn2 by Materials Project

description: LuLaIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.32 Å. La is bonded in a body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent La atoms.
DOI: 10.17188/1687025
title: Materials Data on Tb2Be2GeO7 by Materials Project

description: Be2Tb2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.59 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Tb3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Tb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tb3+, and one Ge4+ atom.
DOI: 10.17188/1687026
title: Materials Data on SrLa3Mn2Cr2O12 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: 10.17188/1687027
title: Materials Data on Sc4Fe by Materials Project

description: Sc4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sc4Fe clusters. Sc is bonded in a single-bond geometry to one Fe atom. The Sc–Fe bond length is 2.31 Å. Fe is bonded in a tetrahedral geometry to four equivalent Sc atoms.
DOI: 10.17188/1687028
title: Materials Data on LuZnFeO4 by Materials Project

description: LuZnFeO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent FeO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are four shorter (1.98 Å) and one longer (2.02 Å) Fe–O bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OLu3Zn tetrahedra, corners with six equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OZn3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form OZn3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra and edges with three equivalent OZnFe3 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form OLu3Zn tetrahedra that share corners with twelve OZn3Fe tetrahedra, a cornercorner with one OZnFe3 trigonal pyramid, and edges with three equivalent OLu3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Fe3+ atom to form OLu3Fe tetrahedra that share corners with ten OZn3Fe tetrahedra, corners with three equivalent OZnFe3 trigonal pyramids, and edges with three equivalent OLu3Zn tetrahedra.
DOI: 10.17188/1687029
title: Materials Data on ZnCoSiO5 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: 10.17188/1687030
title: Materials Data on Tm3(Co2Sn)4 by Materials Project

description: Tm3(Co2Sn)4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Tm–Co bond distances ranging from 3.01–3.37 Å. There are a spread of Tm–Sn bond distances ranging from 3.15–3.26 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Tm and four Sn atoms. There are three shorter (2.50 Å) and one longer (2.63 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Tm, seven Co, and three equivalent Sn atoms to form distorted CoTm2Co7Sn3 cuboctahedra that share corners with four equivalent CoTm2Co7Sn3 cuboctahedra, corners with five equivalent SnTm4Co8 cuboctahedra, faces with six equivalent SnTm4Co8 cuboctahedra, and faces with eight CoTm2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.63 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tm, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.77 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnTm4Co8 cuboctahedra, faces with six equivalent SnTm4Co8 cuboctahedra, and faces with eight CoTm2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.66 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Tm and eight Co atoms to form distorted SnTm4Co8 cuboctahedra that share corners with four equivalent SnTm4Co8 cuboctahedra, corners with six CoTm2Co7Sn3 cuboctahedra, faces with eight CoTm2Co7Sn3 cuboctahedra, and faces with eight equivalent SnTm4Co8 cuboctahedra.
DOI: 10.17188/1687031
title: Materials Data on Ba3Cd(GeO4)2 by Materials Project

description: Ba3Cd(GeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.48–3.20 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent CdO6 octahedra. All Ba–O bond lengths are 2.93 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent GeO4 tetrahedra and faces with two equivalent BaO6 cuboctahedra. All Cd–O bond lengths are 2.31 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.73 Å) and three longer (1.79 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cd2+, and one Ge4+ atom.
DOI: 10.17188/1687032
title: Materials Data on Li4NO by Materials Project

description: Li4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of corner and edge-sharing LiN2O2 tetrahedra. Both Li–N bond lengths are 2.11 Å. Both Li–O bond lengths are 2.03 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1687033
title: Materials Data on Li2MnF6 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: 10.17188/1687034
title: Materials Data on Er2CrSbO7 by Materials Project

description: Er2CrSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.47 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.49 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. All Cr–O bond lengths are 2.03 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (1.99 Å) and two longer (2.01 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six OEr2Cr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Er3+, one Cr3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2CrSb tetrahedra.
DOI: 10.17188/1687036
title: Materials Data on Ca3Pm by Materials Project

description: Ca3Pm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms. All Ca–Ca bond lengths are 3.70 Å. All Ca–Pm bond lengths are 3.70 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Ca and six equivalent Pm atoms. All Ca–Pm bond lengths are 4.27 Å. Pm is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms.
DOI: 10.17188/1687037
title: Materials Data on CaMg(B3O11)2 by Materials Project

description: CaMg(B3O11)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaMg(B3O11)2 sheets oriented in the (1, 0, 0) direction. Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. Mg is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Mg–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the tenth O site, O is bonded in a single-bond geometry to one B atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.
DOI: 10.17188/1687038
title: Materials Data on NaMnO2 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: 10.17188/1687039
title: Materials Data on Na5Cu3(AsO4)4 by Materials Project

description: Na5Cu3(AsO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Cu+2.33+ and three O2- atoms. The Na–Cu bond length is 2.24 Å. There are a spread of Na–O bond distances ranging from 2.25–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.11–2.81 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to two equivalent Na1+ and four O2- atoms. There is two shorter (1.69 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.66–2.50 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.87 Å. In the second As5+ site, As5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.50–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu+2.33+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+2.33+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu+2.33+, one As5+, and one O2- atom. The O–O bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu+2.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one As5+, and two O2- atoms. The O–O bond length is 2.16 Å.
DOI: 10.17188/1687040
title: Materials Data on Sr2ScNbO6 by Materials Project

description: Sr2(ScNb)O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Sc–O bond lengths are 2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1687041
title: Materials Data on Ca5(RuN3)2 by Materials Project

description: Ca5(RuN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent RuN4 tetrahedra, and edges with four equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.48–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one CaN6 pentagonal pyramid, corners with two equivalent RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 pentagonal pyramids, edges with two equivalent RuN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.35–2.65 Å. Ru4+ is bonded to four N3- atoms to form distorted RuN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one CaN6 pentagonal pyramid, an edgeedge with one RuN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ru–N bond distances ranging from 1.85–2.47 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ru4+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner, edge, and face-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°. In the third N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner and edge-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°.
DOI: 10.17188/1687042
title: Materials Data on CeSn3Ru by Materials Project

description: CeRuSn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Ce–Ru bond lengths are 3.48 Å. There are eight shorter (3.41 Å) and four longer (3.45 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Ce–Sn bond lengths are 3.48 Å. Ru is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.71 Å. Sn is bonded in a 2-coordinate geometry to four Ce, two equivalent Ru, and three equivalent Sn atoms. There are one shorter (3.06 Å) and two longer (3.14 Å) Sn–Sn bond lengths.