cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694985
title: Materials Data on ZrFeCo by Materials Project

description: FeCoZr is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Co atoms. There are two shorter (2.86 Å) and four longer (2.94 Å) Zr–Fe bond lengths. There are four shorter (2.87 Å) and two longer (2.92 Å) Zr–Co bond lengths. Fe is bonded to six equivalent Zr, two equivalent Fe, and four equivalent Co atoms to form FeZr6Fe2Co4 cuboctahedra that share corners with eight equivalent CoZr6Fe4Co2 cuboctahedra, corners with ten equivalent FeZr6Fe2Co4 cuboctahedra, edges with six equivalent FeZr6Fe2Co4 cuboctahedra, faces with six equivalent FeZr6Fe2Co4 cuboctahedra, and faces with twelve equivalent CoZr6Fe4Co2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. All Fe–Co bond lengths are 2.47 Å. Co is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Co atoms to form CoZr6Fe4Co2 cuboctahedra that share corners with eight equivalent FeZr6Fe2Co4 cuboctahedra, corners with ten equivalent CoZr6Fe4Co2 cuboctahedra, edges with six equivalent CoZr6Fe4Co2 cuboctahedra, faces with six equivalent CoZr6Fe4Co2 cuboctahedra, and faces with twelve equivalent FeZr6Fe2Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å.
DOI: 10.17188/1694986
title: Materials Data on InAgSe2 by Materials Project

description: AgInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ag–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.82 Å) and four longer (2.86 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of corner and edge-sharing SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag4 octahedra that share corners with six equivalent SeIn2Ag4 octahedra and edges with twelve SeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1694987
title: Materials Data on Hf6Ga16Rh7 by Materials Project

description: Hf6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Hf–Ga bond lengths are 2.77 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Ga atoms to form distorted edge-sharing RhGa8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.70 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms.
DOI: 10.17188/1694988
title: Materials Data on SrLa4Si3O13 by Materials Project

description: SrLa4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.90 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.75 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent La3+, and one Si4+ atom.
DOI: 10.17188/1694989
title: Materials Data on K2DyCl5 by Materials Project

description: K2DyCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.44 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.70–2.79 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Dy3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Dy trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Dy3+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4Dy trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Dy3+ atoms.
DOI: 10.17188/1694990
title: Materials Data on KSi2H14C4N by Materials Project

description: KSi2C4NH14 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two KSi2C4NH14 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded to two equivalent N3- and two equivalent H+0.71+ atoms to form distorted KH2N2 tetrahedra that share corners with two equivalent KH2N2 tetrahedra and corners with six equivalent SiHC2N tetrahedra. There are one shorter (2.90 Å) and one longer (2.97 Å) K–N bond lengths. Both K–H bond lengths are 2.74 Å. Si4+ is bonded to two C4-, one N3-, and one H+0.71+ atom to form SiHC2N tetrahedra that share a cornercorner with one SiHC2N tetrahedra and corners with three equivalent KH2N2 tetrahedra. Both Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.70 Å. The Si–H bond length is 1.53 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H+0.71+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.71+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in a distorted water-like geometry to one K1+ and one Si4+ atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1694991
title: Materials Data on Li4TiCo5O12 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: 10.17188/1694992
title: Materials Data on Mn8Cu7O20 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: 10.17188/1694993
title: Materials Data on Cs4Na2YHoCl12 by Materials Project

description: Cs4Na2HoYCl12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three equivalent YCl6 octahedra, and faces with four equivalent NaCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one YCl6 octahedra, faces with three equivalent HoCl6 octahedra, and faces with four equivalent NaCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with three equivalent HoCl6 octahedra, corners with three equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.81 Å) and three longer (2.83 Å) Na–Cl bond lengths. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom.
DOI: 10.17188/1694994
title: Materials Data on EuNbO3 by Materials Project

description: EuNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Eu2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are one shorter (2.54 Å) and four longer (2.63 Å) Eu–O bond lengths. Nb4+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. All Nb–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Eu2+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1694995
title: Materials Data on Bi4O5 by Materials Project

description: Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a T-shaped geometry to three O2- atoms. There are one shorter (2.20 Å) and two longer (2.38 Å) Bi–O bond lengths. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+2.50+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1694996
title: Materials Data on ErAlAu by Materials Project

description: ErAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Au atoms. There are a spread of Er–Au bond distances ranging from 3.03–3.13 Å. Au is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.63–2.73 Å. Al is bonded in a 4-coordinate geometry to four equivalent Au atoms.
DOI: 10.17188/1694997
title: Materials Data on Al2Si3(SnO4)3 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: 10.17188/1694998
title: Materials Data on Sm2Fe17H3 by Materials Project

description: Sm2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.00 Å) and three longer (3.30 Å) Sm–Fe bond lengths. All Sm–H bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent HSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent HSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. H is bonded to two equivalent Sm and four Fe atoms to form HSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent HSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1695000
title: Materials Data on Ca3(NbN2)2 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: 10.17188/1695001
title: Materials Data on Pr2Ga5Au3 by Materials Project

description: Pr2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Pr–Au bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.34–3.50 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Pr and eight Ga atoms to form distorted AuPr4Ga8 cuboctahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.11 Å) Au–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with eight equivalent GaPr4Ga4Au4 cuboctahedra, edges with two equivalent AuPr4Ga8 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the second Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with eight equivalent AuPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Au4 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the third Ga site, Ga is bonded in a distorted trigonal planar geometry to four equivalent Pr, three Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded to four equivalent Pr, four equivalent Au, and four equivalent Ga atoms to form GaPr4Ga4Au4 cuboctahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra.
DOI: 10.17188/1695002
title: Materials Data on RbTb2Cl7 by Materials Project

description: RbTb2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.74 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.71–2.80 Å. In the second Tb3+ site, Tb3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TbCl7 pentagonal bipyramids. There are a spread of Tb–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Tb3+ atoms.
DOI: 10.17188/1695004
title: Materials Data on Ba2SbI by Materials Project

description: Ba2SbI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2SbI ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a linear geometry to one Sb3- and one I1- atom. The Ba–Sb bond length is 3.08 Å. The Ba–I bond length is 3.49 Å. Sb3- is bonded in a linear geometry to two equivalent Ba2+ atoms. I1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1695005
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.05 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with six MgMg5Ti7 cuboctahedra, edges with twelve TiMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.12 Å. There are a spread of Mg–Ti bond distances ranging from 3.10–3.18 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with five MgMg5Ti7 cuboctahedra, edges with thirteen TiMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Ti bond distances ranging from 2.97–3.13 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with five TiMg6Ti6 cuboctahedra, edges with thirteen MgMg5Ti7 cuboctahedra, faces with ten MgMg5Ti7 cuboctahedra, and faces with ten TiMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–3.34 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg5Ti7 cuboctahedra, edges with six TiMg5Ti7 cuboctahedra, edges with twelve MgMg5Ti7 cuboctahedra, faces with nine MgMg5Ti7 cuboctahedra, and faces with eleven TiMg5Ti7 cuboctahedra. There are one shorter (2.75 Å) and two longer (2.97 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to seven Mg and five Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with seven TiMg5Ti7 cuboctahedra, edges with eleven MgMg5Ti7 cuboctahedra, faces with nine TiMg5Ti7 cuboctahedra, and faces with eleven MgMg5Ti7 cuboctahedra. Both Ti–Ti bond lengths are 2.97 Å.