cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672027
title: Materials Data on Mg14NbC by Materials Project

description: Mg14NbC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.21 Å. Both Mg–Nb bond lengths are 3.12 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.98 Å) and two longer (3.07 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Nb, and one C atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Nb bond length is 3.05 Å. The Mg–C bond length is 2.85 Å. In the fifth 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 MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, and faces with five MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, edges with six equivalent MgMg10Nb2 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. C is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1672028
title: Materials Data on SrMg6Co by Materials Project

description: SrMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. There are a spread of Sr–Mg bond distances ranging from 3.33–3.70 Å. Both Sr–Co bond lengths are 3.28 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Sr, four Mg, and one Co atom. There are two shorter (3.04 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Co bond length is 2.62 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.21 Å. Both Mg–Co bond lengths are 2.86 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and two equivalent Co atoms. Both Mg–Mg bond lengths are 3.19 Å. Both Mg–Co bond lengths are 3.49 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr and eight Mg atoms. Co is bonded in a 8-coordinate geometry to two equivalent Sr and eight Mg atoms.
DOI: 10.17188/1672032
title: Materials Data on BaMg14Ga by Materials Project

description: BaMg14Ga 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 MgMg10Ga2 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are six shorter (3.29 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 GaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with sixteen MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. Both Mg–Ga bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to one Ba, ten Mg, and one Ga atom to form distorted MgBaMg10Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgBa2Mg10 cuboctahedra, a faceface with one BaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. The Mg–Ga bond length is 3.15 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgBa2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.
DOI: 10.17188/1672034
title: Materials Data on SrMg6W by Materials Project

description: SrMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent W atoms to form SrMg10W2 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrMg10W2 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent WSr2Mg10 cuboctahedra, faces with two equivalent SrMg10W2 cuboctahedra, faces with two equivalent MgSr2Mg10 cuboctahedra, and faces with two equivalent WSr2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.13–3.39 Å. Both Sr–W bond lengths are 3.26 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, two equivalent Mg, and two equivalent W atoms. There are one shorter (3.24 Å) and one longer (3.29 Å) Mg–Mg bond lengths. Both Mg–W bond lengths are 3.05 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent SrMg10W2 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg10W2 cuboctahedra, faces with two equivalent SrMg10W2 cuboctahedra, faces with two equivalent MgSr2Mg10 cuboctahedra, and faces with six equivalent WSr2Mg10 cuboctahedra. There are four shorter (3.16 Å) and two longer (3.20 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent Mg, and two equivalent W atoms. There are one shorter (3.01 Å) and one longer (3.51 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.24 Å. W is bonded to two equivalent Sr and ten Mg atoms to form WSr2Mg10 cuboctahedra that share corners with six equivalent WSr2Mg10 cuboctahedra, edges with four equivalent SrMg10W2 cuboctahedra, faces with two equivalent SrMg10W2 cuboctahedra, faces with two equivalent WSr2Mg10 cuboctahedra, and faces with six equivalent MgSr2Mg10 cuboctahedra.
DOI: 10.17188/1672035
title: Materials Data on MgAl by Materials Project

description: MgAl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Al atoms to form a mixture of corner and edge-sharing MgAl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Al bond lengths are 2.88 Å. Al is bonded to six equivalent Mg atoms to form a mixture of corner and edge-sharing AlMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672036
title: Materials Data on Mg14AlB by Materials Project

description: Mg14AlB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg, two equivalent Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.14 Å. There are one shorter (3.01 Å) and one longer (3.17 Å) Mg–Al bond lengths. The Mg–B bond length is 3.05 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Al, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.18 Å. The Mg–Al bond length is 2.98 Å. The Mg–B bond length is 2.94 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Al atom to form distorted MgMg11Al cuboctahedra that share corners with six equivalent MgMg11Al cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Al bond length is 3.07 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.99 Å. Al is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1672040
title: Materials Data on Mg6NbCo by Materials Project

description: Mg6NbCo 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 Nb, and two equivalent Co atoms to form distorted MgMg8Nb2Co2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with four equivalent CoMg10Nb2 cuboctahedra, corners with ten equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with six MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.88–3.11 Å. There are one shorter (3.08 Å) and one longer (3.13 Å) Mg–Nb bond lengths. There are one shorter (2.98 Å) and one longer (3.22 Å) Mg–Co bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Nb, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.85–3.36 Å. Both Mg–Nb bond lengths are 3.00 Å. Both Mg–Co bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent Co atoms. Both Mg–Mg bond lengths are 2.91 Å. Both Mg–Co bond lengths are 2.87 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with six equivalent MgMg10Nb2 cuboctahedra, edges with four equivalent NbMg10Co2 cuboctahedra, edges with eight equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with six MgMg8Nb2Co2 cuboctahedra, and faces with six equivalent CoMg10Nb2 cuboctahedra. Both Mg–Nb bond lengths are 2.91 Å. Nb is bonded to ten Mg and two equivalent Co atoms to form NbMg10Co2 cuboctahedra that share corners with four equivalent CoMg10Nb2 cuboctahedra, corners with six equivalent NbMg10Co2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent CoMg10Nb2 cuboctahedra, edges with eight MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with six MgMg8Nb2Co2 cuboctahedra. Both Nb–Co bond lengths are 2.90 Å. Co is bonded to ten Mg and two equivalent Nb atoms to form CoMg10Nb2 cuboctahedra that share corners with four equivalent NbMg10Co2 cuboctahedra, corners with six equivalent CoMg10Nb2 cuboctahedra, corners with eight equivalent MgMg8Nb2Co2 cuboctahedra, edges with two equivalent NbMg10Co2 cuboctahedra, edges with four equivalent MgMg8Nb2Co2 cuboctahedra, faces with two equivalent NbMg10Co2 cuboctahedra, faces with two equivalent CoMg10Nb2 cuboctahedra, and faces with ten MgMg8Nb2Co2 cuboctahedra.
DOI: 10.17188/1672041
title: Materials Data on Mg6FeW by Materials Project

description: Mg6WFe 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 W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.11 Å. Both Mg–W bond lengths are 2.98 Å. There are one shorter (2.78 Å) and one longer (3.41 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. There are two shorter (2.89 Å) and four longer (2.98 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.14 Å. There are one shorter (2.89 Å) and one longer (3.30 Å) Mg–W bond lengths. Both Mg–Fe bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to ten Mg and two equivalent Fe atoms to form a mixture of distorted corner and face-sharing WMg10Fe2 cuboctahedra. Both W–Fe bond lengths are 2.63 Å. Fe is bonded in a 12-coordinate geometry to ten Mg and two equivalent W atoms.
DOI: 10.17188/1672044
title: Materials Data on LaMg14Ga by Materials Project

description: Mg14LaGa 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 to ten Mg and two equivalent La atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. Both Mg–La bond lengths are 3.27 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. Both Mg–Ga bond lengths are 3.27 Å. In the third Mg site, Mg is bonded to ten Mg, one La, and one Ga atom to form distorted MgLaMg10Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgLa2Mg10 cuboctahedra, a faceface with one LaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.28 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.31 Å. The Mg–Ga bond length is 3.12 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with three equivalent LaMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgLa2Mg10 cuboctahedra. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ga2 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgLa2Mg10 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.
DOI: 10.17188/1672045
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and twelve Mg atoms. There are three shorter (3.78 Å) and one longer (3.91 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.60–3.73 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form a mixture of corner, edge, and face-sharing MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å.
DOI: 10.17188/1672050
title: Materials Data on CaMg14B by Materials Project

description: CaMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg10 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.29 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.26 Å. The Mg–B bond length is 2.99 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are two shorter (3.05 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.99 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 six MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with five MgCa2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1672053
title: Materials Data on CeMg14B by Materials Project

description: Mg14CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.39 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.43 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent Ce, and one B atom. There are two shorter (2.97 Å) and two longer (3.34 Å) Mg–Mg bond lengths. There are one shorter (3.27 Å) and one longer (3.44 Å) Mg–Ce bond lengths. The Mg–B bond length is 2.51 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.13 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg, one Ce, and one B atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.45 Å. The Mg–Ce bond length is 3.30 Å. The Mg–B bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.18 Å. The Mg–Ce bond length is 3.17 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent Ce, and one B atom. Both Mg–Ce bond lengths are 3.62 Å. The Mg–B bond length is 2.58 Å. Ce is bonded in a 2-coordinate geometry to fourteen Mg and two equivalent B atoms. Both Ce–B bond lengths are 3.08 Å. B is bonded in a 6-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1672054
title: Materials Data on CeMg6Co by Materials Project

description: Mg6CeCo 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 1-coordinate geometry to eight Mg, two equivalent Ce, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 2.82–3.47 Å. There are one shorter (3.45 Å) and one longer (3.48 Å) Mg–Ce bond lengths. The Mg–Co bond length is 2.96 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.78–3.15 Å. Both Mg–Ce bond lengths are 3.21 Å. Both Mg–Co bond lengths are 2.97 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Co atoms. Both Mg–Mg bond lengths are 2.97 Å. Both Mg–Co bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.21 Å. Ce is bonded in a 2-coordinate geometry to ten Mg and two equivalent Co atoms. Both Ce–Co bond lengths are 2.89 Å. Co is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.