cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1324743
title: Materials Data on Fe3Ni by Materials Project

description: Fe3Ni is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight equivalent Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with four equivalent FeFe8Ni4 cuboctahedra, corners with eight equivalent NiFe12 cuboctahedra, edges with twenty-four FeFe8Ni4 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with twelve FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ni atoms to form FeFe8Ni4 cuboctahedra that share corners with twelve equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Ni bond lengths are 2.57 Å. Ni is bonded to twelve Fe atoms to form NiFe12 cuboctahedra that share corners with four equivalent NiFe12 cuboctahedra, corners with eight equivalent FeFe8Ni4 cuboctahedra, edges with eight equivalent NiFe12 cuboctahedra, edges with sixteen equivalent FeFe8Ni4 cuboctahedra, faces with four equivalent NiFe12 cuboctahedra, and faces with fourteen FeFe8Ni4 cuboctahedra.
DOI: 10.17188/1324745
title: Materials Data on F2 (SG:15) 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: 10.17188/1324746
title: Materials Data on FeB by Materials Project

description: FeB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.14–2.17 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Fe3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1324747
title: Materials Data on EuTlS2 by Materials Project

description: EuTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent EuS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Eu–S bond lengths are 2.86 Å. Tl1+ is bonded to six equivalent S2- atoms to form TlS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with six equivalent EuS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–S bond lengths are 3.23 Å. S2- is bonded to three equivalent Eu3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing SEu3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324753
title: Materials Data on ErH by Materials Project

description: H(Er) is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent H atoms. All Er–H bond lengths are 2.48 Å. H is bonded to six equivalent Er atoms to form a mixture of corner, edge, and face-sharing HEr6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1324754
title: Materials Data on ErTlTe2 by Materials Project

description: ErTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Te2- atoms to form ErTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent ErTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Er–Te bond lengths are 3.09 Å. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with six equivalent ErTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Tl–Te bond lengths are 3.50 Å. Te2- is bonded to three equivalent Er3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing TeEr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324755
title: Materials Data on DyTlTe2 by Materials Project

description: DyTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Te2- atoms to form DyTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent DyTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Dy–Te bond lengths are 3.11 Å. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with six equivalent DyTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Tl–Te bond lengths are 3.49 Å. Te2- is bonded to three equivalent Dy3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing TeDy3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324756
title: Materials Data on NaEuS2 by Materials Project

description: NaEuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Na–S bond lengths are 2.99 Å. Eu3+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Eu–S bond lengths are 2.84 Å. S2- is bonded to three equivalent Na1+ and three equivalent Eu3+ atoms to form a mixture of edge and corner-sharing SNa3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1324757
title: Materials Data on DyAu by Materials Project

description: AuDy is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Dy–Au bond distances ranging from 3.01–3.11 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Dy atoms.
DOI: 10.17188/1324943
title: Materials Data on CuI by Materials Project

description: CuI crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuI ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Cu–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cu1+ atoms.
DOI: 10.17188/1324944
title: Materials Data on CrNi3 by Materials Project

description: Ni3Cr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ni atoms to form CrNi12 cuboctahedra that share corners with four equivalent CrNi12 cuboctahedra, corners with eight equivalent NiCr4Ni8 cuboctahedra, edges with eight equivalent CrNi12 cuboctahedra, edges with sixteen equivalent NiCr4Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.50 Å) Cr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Cr and eight equivalent Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with four equivalent NiCr4Ni8 cuboctahedra, corners with eight equivalent CrNi12 cuboctahedra, edges with twenty-four NiCr4Ni8 cuboctahedra, faces with six equivalent CrNi12 cuboctahedra, and faces with twelve NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to four equivalent Cr and eight Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with twelve equivalent NiCr4Ni8 cuboctahedra, edges with eight equivalent CrNi12 cuboctahedra, edges with sixteen NiCr4Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å.
DOI: 10.17188/1324945
title: Materials Data on CrCu2Si by Materials Project

description: Cu2CrSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight equivalent Cu1+ and six equivalent Si4- atoms. All Cr–Cu bond lengths are 2.54 Å. All Cr–Si bond lengths are 2.93 Å. Cu1+ is bonded in a body-centered cubic geometry to four equivalent Cr2+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.54 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Cr2+ and eight equivalent Cu1+ atoms.
DOI: 10.17188/1324946
title: Materials Data on CrInCu2 by Materials Project

description: Cu2CrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cr–Cu bond lengths are 2.69 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent In atoms. All Cu–In bond lengths are 2.69 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1324947
title: Materials Data on CrNi3 by Materials Project

description: Ni3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Ni atoms to form CrNi12 cuboctahedra that share corners with twelve equivalent CrNi12 cuboctahedra, edges with twenty-four equivalent NiCr4Ni8 cuboctahedra, faces with six equivalent CrNi12 cuboctahedra, and faces with twelve equivalent NiCr4Ni8 cuboctahedra. All Cr–Ni bond lengths are 2.51 Å. Ni is bonded to four equivalent Cr and eight equivalent Ni atoms to form NiCr4Ni8 cuboctahedra that share corners with twelve equivalent NiCr4Ni8 cuboctahedra, edges with eight equivalent CrNi12 cuboctahedra, edges with sixteen equivalent NiCr4Ni8 cuboctahedra, faces with four equivalent CrNi12 cuboctahedra, and faces with fourteen equivalent NiCr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.
DOI: 10.17188/1324948
title: Materials Data on CrNi3 by Materials Project

description: Ni3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.44 Å) and six longer (2.82 Å) Cr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Cr and eight equivalent Ni atoms.
DOI: 10.17188/1324949
title: Materials Data on Cs by Materials Project

description: Cs is Protactinium-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a distorted q6 geometry to ten equivalent Cs atoms. There are a spread of Cs–Cs bond distances ranging from 5.24–5.51 Å.
DOI: 10.17188/1324950
title: Materials Data on CrInNi2 by Materials Project

description: Ni2CrIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Cr–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent In atoms. All Ni–In bond lengths are 2.63 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1324951
title: Materials Data on CrH by Materials Project

description: CrH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to six equivalent H atoms to form a mixture of corner, edge, and face-sharing CrH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cr–H bond lengths are 1.94 Å. H is bonded to six equivalent Cr atoms to form a mixture of distorted corner and edge-sharing HCr6 pentagonal pyramids.
DOI: 10.17188/1325017
title: Materials Data on CaSe by Materials Project

description: CaSe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form corner-sharing CaSe4 tetrahedra. All Ca–Se bond lengths are 2.86 Å. Se2- is bonded to four equivalent Ca2+ atoms to form corner-sharing SeCa4 tetrahedra.
DOI: 10.17188/1325018
title: Materials Data on CrCo2Si by Materials Project

description: Co2CrSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 8-coordinate geometry to eight equivalent Co1+ and six equivalent Si4- atoms. All Cr–Co bond lengths are 2.44 Å. All Cr–Si bond lengths are 2.82 Å. Co1+ is bonded in a body-centered cubic geometry to four equivalent Cr2+ and four equivalent Si4- atoms. All Co–Si bond lengths are 2.44 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Cr2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1325019
title: Materials Data on CrFe2Sb by Materials Project

description: Fe2CrSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Sb atoms. All Cr–Fe bond lengths are 2.58 Å. All Cr–Sb bond lengths are 2.98 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.58 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Cr and eight equivalent Fe atoms.
DOI: 10.17188/1325020
title: Materials Data on CrFe2Sn by Materials Project

description: Fe2CrSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Cr–Fe bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Sn atoms. All Fe–Sn bond lengths are 2.60 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.
DOI: 10.17188/1325021
title: Materials Data on SnPOF7 by Materials Project

description: SnPOF7 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SnPOF7 clusters. Sn4+ is bonded to one O2- and five F1- atoms to form distorted SnOF5 octahedra that share a cornercorner with one POF3 tetrahedra and an edgeedge with one SnOF5 octahedra. The Sn–O bond length is 2.18 Å. There are a spread of Sn–F bond distances ranging from 1.93–2.15 Å. P5+ is bonded to one O2- and three F1- atoms to form POF3 tetrahedra that share a cornercorner with one SnOF5 octahedra. The corner-sharing octahedral tilt angles are 34°. The P–O bond length is 1.47 Å. There is one shorter (1.52 Å) and two longer (1.53 Å) P–F bond length. O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1325022
title: Materials Data on Co3W by Materials Project

description: Co3W is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W is bonded to twelve equivalent Co atoms to form WCo12 cuboctahedra that share corners with twelve equivalent WCo12 cuboctahedra, edges with twenty-four equivalent CoCo8W4 cuboctahedra, faces with six equivalent WCo12 cuboctahedra, and faces with twelve equivalent CoCo8W4 cuboctahedra. All W–Co bond lengths are 2.55 Å. Co is bonded to four equivalent W and eight equivalent Co atoms to form distorted CoCo8W4 cuboctahedra that share corners with twelve equivalent CoCo8W4 cuboctahedra, edges with eight equivalent WCo12 cuboctahedra, edges with sixteen equivalent CoCo8W4 cuboctahedra, faces with four equivalent WCo12 cuboctahedra, and faces with fourteen equivalent CoCo8W4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.
DOI: 10.17188/1325023
title: Materials Data on Cr3Ni by Materials Project

description: Cr3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ni atoms. All Cr–Cr bond lengths are 2.49 Å. All Cr–Ni bond lengths are 2.49 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent Ni atoms. All Cr–Ni bond lengths are 2.88 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.
DOI: 10.17188/1325024
title: Materials Data on CrCo2As by Materials Project

description: Co2CrAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent As atoms. All Cr–Co bond lengths are 2.51 Å. All Cr–As bond lengths are 2.89 Å. Co is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent As atoms. All Co–As bond lengths are 2.51 Å. As is bonded in a distorted body-centered cubic geometry to six equivalent Cr and eight equivalent Co atoms.
DOI: 10.17188/1325025
title: Materials Data on Cr3Ni by Materials Project

description: Cr3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to eight equivalent Cr and four equivalent Ni atoms to form CrCr8Ni4 cuboctahedra that share corners with twelve equivalent CrCr8Ni4 cuboctahedra, edges with eight equivalent NiCr12 cuboctahedra, edges with sixteen equivalent CrCr8Ni4 cuboctahedra, faces with four equivalent NiCr12 cuboctahedra, and faces with fourteen equivalent CrCr8Ni4 cuboctahedra. All Cr–Cr bond lengths are 2.52 Å. All Cr–Ni bond lengths are 2.52 Å. Ni is bonded to twelve equivalent Cr atoms to form NiCr12 cuboctahedra that share corners with twelve equivalent NiCr12 cuboctahedra, edges with twenty-four equivalent CrCr8Ni4 cuboctahedra, faces with six equivalent NiCr12 cuboctahedra, and faces with twelve equivalent CrCr8Ni4 cuboctahedra.
DOI: 10.17188/1325026
title: Materials Data on Co3Mo by Materials Project

description: Co3Mo is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Co atoms to form MoCo12 cuboctahedra that share corners with twelve equivalent MoCo12 cuboctahedra, edges with twenty-four equivalent CoCo8Mo4 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve equivalent CoCo8Mo4 cuboctahedra. All Mo–Co bond lengths are 2.54 Å. Co is bonded to four equivalent Mo and eight equivalent Co atoms to form CoCo8Mo4 cuboctahedra that share corners with twelve equivalent CoCo8Mo4 cuboctahedra, edges with eight equivalent MoCo12 cuboctahedra, edges with sixteen equivalent CoCo8Mo4 cuboctahedra, faces with four equivalent MoCo12 cuboctahedra, and faces with fourteen equivalent CoCo8Mo4 cuboctahedra. All Co–Co bond lengths are 2.54 Å.
DOI: 10.17188/1325027
title: Materials Data on CrCo3 by Materials Project

description: Co3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Co atoms to form CrCo12 cuboctahedra that share corners with twelve equivalent CrCo12 cuboctahedra, edges with twenty-four equivalent CoCr4Co8 cuboctahedra, faces with six equivalent CrCo12 cuboctahedra, and faces with twelve equivalent CoCr4Co8 cuboctahedra. All Cr–Co bond lengths are 2.46 Å. Co is bonded to four equivalent Cr and eight equivalent Co atoms to form CoCr4Co8 cuboctahedra that share corners with twelve equivalent CoCr4Co8 cuboctahedra, edges with eight equivalent CrCo12 cuboctahedra, edges with sixteen equivalent CoCr4Co8 cuboctahedra, faces with four equivalent CrCo12 cuboctahedra, and faces with fourteen equivalent CoCr4Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å.
DOI: 10.17188/1325028
title: Materials Data on Cr3Fe by Materials Project

description: Cr3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All Cr–Cr bond lengths are 2.47 Å. All Cr–Fe bond lengths are 2.47 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent Fe atoms. All Cr–Fe bond lengths are 2.85 Å. Fe is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.
DOI: 10.17188/1325029
title: Materials Data on Ba by Materials Project

description: Ba crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to five equivalent Ba atoms to form a mixture of edge and corner-sharing BaBa5 trigonal bipyramids. There are two shorter (4.07 Å) and three longer (4.27 Å) Ba–Ba bond lengths.