cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754736
title: Materials Data on ErTiFe11C by Materials Project

description: ErTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Er is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Er–Ti bond length is 3.16 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.29 Å. Both Er–C bond lengths are 2.42 Å. Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.64 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.66 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. The Fe–C bond length is 1.88 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form distorted FeEr2TiFe9 cuboctahedra that share corners with ten equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr2TiFe9 cuboctahedra, faces with six equivalent FeEr2TiFe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with eight equivalent FeEr2TiFe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with eight equivalent FeEr2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1754737
title: Materials Data on LaNiAs by Materials Project

description: LaNiAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing LaAs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All La–As bond lengths are 3.19 Å. In the second La2+ site, La2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing LaAs6 octahedra. All La–As bond lengths are 3.16 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.43 Å. As3- is bonded in a 3-coordinate geometry to six La2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1754738
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.22 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.84 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.17 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.87 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.98 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.95 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.64 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1754739
title: Materials Data on Pm3Eu by Materials Project

description: EuPm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve Pm atoms to form EuPm12 cuboctahedra that share corners with six equivalent EuPm12 cuboctahedra, corners with twelve PmPm8Eu4 cuboctahedra, edges with eighteen PmPm8Eu4 cuboctahedra, faces with eight equivalent EuPm12 cuboctahedra, and faces with twelve PmPm8Eu4 cuboctahedra. All Eu–Pm bond lengths are 3.71 Å. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Eu and eight Pm atoms to form PmPm8Eu4 cuboctahedra that share corners with four equivalent EuPm12 cuboctahedra, corners with fourteen PmPm8Eu4 cuboctahedra, edges with six equivalent EuPm12 cuboctahedra, edges with twelve PmPm8Eu4 cuboctahedra, faces with four equivalent EuPm12 cuboctahedra, and faces with sixteen PmPm8Eu4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.64–3.78 Å. In the second Pm site, Pm is bonded to four equivalent Eu and eight equivalent Pm atoms to form PmPm8Eu4 cuboctahedra that share corners with four equivalent EuPm12 cuboctahedra, corners with fourteen PmPm8Eu4 cuboctahedra, edges with six equivalent EuPm12 cuboctahedra, edges with twelve equivalent PmPm8Eu4 cuboctahedra, faces with four equivalent EuPm12 cuboctahedra, and faces with sixteen PmPm8Eu4 cuboctahedra.
DOI: 10.17188/1754740
title: Materials Data on Y3Al6Si6B3H3O31 by Materials Project

description: Y3Al6B3Si6H3O31 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded to six O atoms to form distorted YO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Y–O bond distances ranging from 2.16–2.30 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.88–2.12 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Y, two equivalent Al, and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Y, one Al, and one Si atom.
DOI: 10.17188/1754741
title: Materials Data on Ca2ZnPd by Materials Project

description: Ca2PdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PdZn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Pd and one Zn atom. The Ca–Pd bond length is 2.60 Å. The Ca–Zn bond length is 3.19 Å. Pd is bonded in a linear geometry to two equivalent Ca atoms. Zn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1754742
title: Materials Data on PrTh by Materials Project

description: ThPr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Pr atoms to form ThPr6Th6 cuboctahedra that share corners with twelve ThPr6Th6 cuboctahedra, edges with twelve ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent ThPr6Th6 cuboctahedra, and faces with twelve PrPr6Th6 cuboctahedra. All Th–Th bond lengths are 3.60 Å. All Th–Pr bond lengths are 3.66 Å. In the second Th site, Th is bonded to ten equivalent Th and six Pr atoms to form ThPr6Th10 cuboctahedra that share corners with ten PrPr6Th6 cuboctahedra, corners with twelve ThPr6Th6 cuboctahedra, edges with eight PrPr6Th6 cuboctahedra, edges with sixteen ThPr6Th6 cuboctahedra, faces with sixteen equivalent ThPr6Th10 cuboctahedra, and faces with eighteen PrPr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.60–7.21 Å. All Th–Pr bond lengths are 3.66 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with twelve PrPr6Th6 cuboctahedra, edges with twelve equivalent ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with twelve equivalent ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Th bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.60 Å. In the third Pr site, Pr is bonded to six Th and six equivalent Pr atoms to form PrPr6Th6 cuboctahedra that share corners with five equivalent ThPr6Th10 cuboctahedra, corners with twelve PrPr6Th6 cuboctahedra, edges with ten ThPr6Th6 cuboctahedra, edges with twelve PrPr6Th6 cuboctahedra, faces with six equivalent PrPr6Th6 cuboctahedra, and faces with fifteen ThPr6Th6 cuboctahedra. All Pr–Pr bond lengths are 3.60 Å.
DOI: 10.17188/1754744
title: Materials Data on Ho4CdIr by Materials Project

description: Ho4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ho–Ir bond lengths are 2.82 Å. All Ho–Cd bond lengths are 3.42 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Ho–Ir bond lengths are 2.80 Å. Both Ho–Cd bond lengths are 3.48 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Ho–Ir bond lengths are 3.47 Å. Both Ho–Cd bond lengths are 3.25 Å. Ir is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.
DOI: 10.17188/1754745
title: Materials Data on NaFe2P2HO8 by Materials Project

description: NaFe2P2HO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1754746
title: Materials Data on Ba(BO2)5 by Materials Project

description: Ba(BO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. There are five inequivalent B sites. In the first 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 1.34–1.47 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 1.36–1.41 Å. In the third 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 1.37–1.39 Å. In the fourth 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 1.47–1.51 Å. In the fifth 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 1.45–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.35 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom.
DOI: 10.17188/1754747
title: Materials Data on Cs2MgO2 by Materials Project

description: Cs2MgO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.20 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent CsO4 trigonal pyramids, and an edgeedge with one MgO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.12 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.43 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.96 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share a cornercorner with one CsO4 trigonal pyramid, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Mg2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mg2+ atoms.
DOI: 10.17188/1754748
title: Materials Data on Sr2NiTeO6 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: 10.17188/1754749
title: Materials Data on Li5V6O5F19 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: 10.17188/1754750
title: Materials Data on Li6Ca17Hg9 by Materials Project

description: Li6Ca17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Ca and three Hg atoms. The Li–Ca bond length is 3.38 Å. There are two shorter (2.79 Å) and one longer (3.12 Å) Li–Hg bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to two equivalent Ca and four equivalent Hg atoms. Both Ca–Ca bond lengths are 3.92 Å. All Ca–Hg bond lengths are 3.31 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form distorted corner-sharing CaCa12 cuboctahedra. All Ca–Ca bond lengths are 4.02 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to one Ca and four Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.17–3.30 Å. In the fourth Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Li atoms. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ca atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Ca atoms.
DOI: 10.17188/1754751
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg10Cd2 cuboctahedra, edges with three equivalent CdMg6Cd6 cuboctahedra, edges with fifteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.23 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent MgMg8Cd4 cuboctahedra, edges with eleven equivalent CdMg6Cd6 cuboctahedra, faces with four equivalent CdMg6Cd6 cuboctahedra, and faces with sixteen MgMg8Cd4 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.11 Å. Cd is bonded to six Mg and six equivalent Cd atoms to form distorted CdMg6Cd6 cuboctahedra that share corners with six equivalent CdMg6Cd6 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with four equivalent CdMg6Cd6 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg6Cd6 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.23 Å) Cd–Cd bond lengths.