cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672055
title: Materials Data on LaMg6V by Materials Project

description: Mg6LaV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent V atoms to form MgLa2Mg8V2 cuboctahedra that share corners with four equivalent LaMg10V2 cuboctahedra, corners with four equivalent VLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent LaMg10V2 cuboctahedra, edges with two equivalent VLa2Mg10 cuboctahedra, edges with six MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with six MgLa2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. Both Mg–La bond lengths are 3.31 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent La, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.46 Å. Both Mg–La bond lengths are 3.27 Å. Both Mg–V bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with six equivalent MgLa2Mg10 cuboctahedra, edges with four equivalent LaMg10V2 cuboctahedra, edges with eight equivalent MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with six MgLa2Mg8V2 cuboctahedra, and faces with six equivalent VLa2Mg10 cuboctahedra. Both Mg–La bond lengths are 3.28 Å. La is bonded to ten Mg and two equivalent V atoms to form LaMg10V2 cuboctahedra that share corners with four equivalent VLa2Mg10 cuboctahedra, corners with six equivalent LaMg10V2 cuboctahedra, corners with eight equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent VLa2Mg10 cuboctahedra, edges with eight MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with six MgLa2Mg8V2 cuboctahedra. Both La–V bond lengths are 3.21 Å. V is bonded to ten Mg and two equivalent La atoms to form VLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10V2 cuboctahedra, corners with six equivalent VLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8V2 cuboctahedra, edges with two equivalent LaMg10V2 cuboctahedra, edges with four equivalent MgLa2Mg8V2 cuboctahedra, faces with two equivalent LaMg10V2 cuboctahedra, faces with two equivalent VLa2Mg10 cuboctahedra, and faces with ten MgLa2Mg8V2 cuboctahedra.
DOI: 10.17188/1672056
title: Materials Data on Mg6ZnW by Materials Project

description: Mg6WZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent W, and one Zn atom. There are three shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 2.94 Å. The Mg–Zn bond length is 2.78 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, faces with two equivalent MgMg10Zn2 cuboctahedra, and faces with six equivalent WMg10Zn2 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.01 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.14 Å. There are one shorter (3.00 Å) and one longer (3.10 Å) Mg–W bond lengths. Both Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.06 Å. W is bonded to ten Mg and two equivalent Zn atoms to form WMg10Zn2 cuboctahedra that share corners with six equivalent WMg10Zn2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, and faces with six equivalent MgMg10Zn2 cuboctahedra. Both W–Zn bond lengths are 2.87 Å. Zn is bonded in a 12-coordinate geometry to eight Mg and two equivalent W atoms.
DOI: 10.17188/1672064
title: Materials Data on Mg6VCo by Materials Project

description: Mg6VCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent V, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.80–3.13 Å. Both Mg–V bond lengths are 2.95 Å. There are one shorter (2.72 Å) and one longer (3.49 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. There are two shorter (2.89 Å) and four longer (2.94 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 2.97 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent V, and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8V2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.82–3.14 Å. There are one shorter (2.82 Å) and one longer (3.38 Å) Mg–V bond lengths. Both Mg–Co bond lengths are 3.00 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent V atoms to form a mixture of distorted corner, edge, and face-sharing MgMg10V2 cuboctahedra. Both Mg–V bond lengths are 2.96 Å. V is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. Both V–Co bond lengths are 2.56 Å. Co is bonded in a 10-coordinate geometry to ten Mg and two equivalent V atoms.
DOI: 10.17188/1672067
title: Materials Data on RbMg6Al by Materials Project

description: RbMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Al atoms to form a mixture of face and corner-sharing RbMg10Al2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.45–3.56 Å. Both Rb–Al bond lengths are 3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Rb, six Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.17–3.53 Å. The Mg–Al bond length is 2.93 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two shorter (3.29 Å) and four longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Al atoms. There are one shorter (3.29 Å) and one longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and eight Mg atoms. Al is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.
DOI: 10.17188/1672071
title: Materials Data on CaZn by Materials Project

description: CaZn is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn atoms to form a mixture of distorted edge and corner-sharing CaZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Zn bond lengths are 3.13 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672072
title: Materials Data on Mg6CrB by Materials Project

description: Mg6CrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cr, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.02 Å. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Cr bond lengths. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, two equivalent Cr, and two equivalent B atoms. There are one shorter (2.97 Å) and one longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 2.94 Å. Both Mg–B bond lengths are 2.91 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent MgMg10Cr2 cuboctahedra, edges with four equivalent CrMg10 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Cr bond lengths are 2.89 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent B atoms. Both Mg–B bond lengths are 2.86 Å. Cr is bonded to ten Mg atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent CrMg10 cuboctahedra, edges with four equivalent MgMg10Cr2 cuboctahedra, faces with two equivalent MgMg10Cr2 cuboctahedra, and faces with two equivalent CrMg10 cuboctahedra. B is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1672083
title: Materials Data on Mg14SnC by Materials Project

description: Mg14SnC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent Sn atoms. There are two shorter (3.11 Å) and four longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg atoms. There are four shorter (2.96 Å) and two longer (3.05 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Sn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Sn bond length is 3.22 Å. The Mg–C bond length is 2.91 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with three equivalent SnMg12 cuboctahedra. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with six equivalent SnMg12 cuboctahedra and faces with six equivalent MgMg12 cuboctahedra. C is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1672085
title: Materials Data on KMg6BO8 by Materials Project

description: KMg6BO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.35 Å) K–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.24 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent KO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Mg–O bond distances ranging from 1.96–2.31 Å. B3+ is bonded in a distorted linear geometry to six O2- atoms. There is two shorter (1.47 Å) and four longer (2.24 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form distorted OKMg5 octahedra that share corners with six equivalent OKMg5 octahedra and edges with eight OK2Mg2B2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Mg2+, and two equivalent B3+ atoms to form OK2Mg2B2 octahedra that share corners with six OK2Mg2B2 octahedra and edges with eight OKMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OK2Mg2B2 octahedra and edges with eight OKMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Mg2+, and two equivalent B3+ atoms to form OK2Mg2B2 octahedra that share corners with six OMg6 octahedra and edges with eight OKMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 1.96 Å.
DOI: 10.17188/1672091
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Ce atoms to form a mixture of distorted corner and edge-sharing MgCe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (3.06 Å) and four longer (3.11 Å) Mg–Ce bond lengths. Ce is bonded in a 4-coordinate geometry to three equivalent Mg and one Ce atom. The Ce–Ce bond length is 2.64 Å.
DOI: 10.17188/1672092
title: Materials Data on Mg14NbNi by Materials Project

description: Mg14NbNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. Both Mg–Ni bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are two shorter (3.04 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six MgMg10Nb2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.
DOI: 10.17188/1672093
title: Materials Data on BaMg14Mo by Materials Project

description: BaMg14Mo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Mo2 cuboctahedra, edges with six equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgBa2Mg10 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.42 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with eight MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.35 Å. Both Mg–Mo bond lengths are 3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.
DOI: 10.17188/1672098
title: Materials Data on Ce3Mg by Materials Project

description: MgCe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eighteen equivalent CeCe8Mg4 cuboctahedra, faces with eight equivalent MgCe12 cuboctahedra, and faces with twelve equivalent CeCe8Mg4 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.45 Å) Mg–Ce bond lengths. Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with four equivalent MgCe12 cuboctahedra, corners with fourteen equivalent CeCe8Mg4 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.47 Å.
DOI: 10.17188/1672101
title: Materials Data on CsMg6Sb by Materials Project

description: CsMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Cs, twelve Mg, and two equivalent Sb atoms. Both Cs–Cs bond lengths are 4.26 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.28 Å. Both Cs–Sb bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Sb bond lengths are 2.90 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.17 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cs and six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1672106
title: Materials Data on KBaMg14 by Materials Project

description: KBaMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with six equivalent MgK2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgK2Mg10 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) K–Mg bond lengths. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.45 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K and ten Mg atoms to form distorted MgK2Mg10 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgK2Mg10 cuboctahedra, edges with two equivalent KMg12 cuboctahedra, edges with eight MgK2Mg10 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six MgK2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.48 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.27–3.34 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one K, one Ba, and eight Mg atoms. There are two shorter (3.19 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgK2Mg10 cuboctahedra, faces with three equivalent KMg12 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, and faces with five MgK2Mg10 cuboctahedra.