cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730448
title: Materials Data on MgH4S2O9 by Materials Project

description: MgH4S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgH4S2O9 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There is three shorter (1.46 Å) and one longer (1.59 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1730449
title: Materials Data on GdCrTeO6 by Materials Project

description: GdCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Gd–O bond lengths are 2.30 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent GdO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. All Cr–O bond lengths are 2.10 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Te–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1730450
title: Materials Data on KMn8O16 by Materials Project

description: KMn8O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.93–2.95 Å. There are four inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.88+ site, Mn+3.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.88+ atoms.
DOI: 10.17188/1730451
title: Materials Data on DyVB4 by Materials Project

description: DyVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Dy–B bond distances ranging from 2.63–2.78 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.29–2.33 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.83–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Dy3+, four equivalent V3+, and three B+1.50- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent V3+, and three B+1.50- atoms.
DOI: 10.17188/1730452
title: Materials Data on Bi3Au by Materials Project

description: AuBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Bi atoms to form AuBi12 cuboctahedra that share corners with four equivalent AuBi12 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with sixteen equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with eight equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.46 Å) Au–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Au and eight Bi atoms to form distorted BiBi8Au4 cuboctahedra that share corners with twelve equivalent BiBi8Au4 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with eight equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with ten equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.46 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Au and eight equivalent Bi atoms.
DOI: 10.17188/1730453
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1730454
title: Materials Data on Ce(Mn2Fe)4 by Materials Project

description: Ce(Mn2Fe)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Mn and four equivalent Fe atoms. There are eight shorter (3.08 Å) and eight longer (3.18 Å) Ce–Mn bond lengths. All Ce–Fe bond lengths are 3.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ce, six Mn, and four equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing MnCe2Mn6Fe4 cuboctahedra. There are two shorter (2.39 Å) and four longer (2.41 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ce, six Mn, and four equivalent Fe atoms. Both Mn–Mn bond lengths are 2.75 Å. There are two shorter (2.51 Å) and two longer (2.62 Å) Mn–Fe bond lengths. Fe is bonded in a 10-coordinate geometry to one Ce, eight Mn, and one Fe atom. The Fe–Fe bond length is 2.30 Å.
DOI: 10.6073/pasta/3eb9fb3eda7663f468d5139a0dcddc12
title: Jornada Basin LTER: Wireless meteorological station at NPP M-RABB site: 1-hour summary data: 2013 - ongoing

description: Hourly summary data at NPP M-RABB met station. Average/maximum/minimum air temperature; average relative humidity and wind direction; average/maximum wind speed; solar radiation; albedo. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP M-RABB site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. Solar radiation is measured at 3m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1730455
title: Materials Data on GdZnGa by Materials Project

description: GdZnGa is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to six equivalent Zn and six equivalent Ga atoms to form a mixture of edge and face-sharing GdZn6Ga6 cuboctahedra. All Gd–Zn bond lengths are 3.15 Å. All Gd–Ga bond lengths are 3.15 Å. Zn is bonded in a 3-coordinate geometry to six equivalent Gd and three equivalent Ga atoms. All Zn–Ga bond lengths are 2.57 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Zn atoms.
DOI: 10.17188/1730456
title: Materials Data on VMoO5 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: 10.17188/1730458
title: Materials Data on Zr2FeS4 by Materials Project

description: Zr2FeS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent FeS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.69 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.33 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Fe2+ atoms to form distorted edge-sharing SZr3Fe2 square pyramids.
DOI: 10.17188/1730459
title: Materials Data on Cs3TlNi3F10 by Materials Project

description: Cs3Ni3TlF10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.89–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.61 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–F bond distances ranging from 1.95–2.11 Å. In the third Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Ni–F bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six F1- atoms to form face-sharing NiF6 octahedra. All Ni–F bond lengths are 2.03 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.98–3.33 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Cs1+, one Ni2+, and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+, one Ni2+, and one Tl1+ atom. In the third F1- site, F1- is bonded in a linear geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a 6-coordinate geometry to four Cs1+ and two Ni2+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to three Cs1+, two Ni2+, and one Tl1+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Ni2+, and two equivalent Tl1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Ni2+ atoms.
DOI: 10.17188/1730460
title: Materials Data on SmAs2Au by Materials Project

description: SmAuAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Sm–As bond distances ranging from 3.00–3.20 Å. Au3+ is bonded to four equivalent As3- atoms to form a mixture of distorted corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Au–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent Sm3+ and three equivalent As3- atoms. There are one shorter (2.61 Å) and two longer (2.90 Å) As–As bond lengths.
DOI: 10.17188/1730461
title: Materials Data on KCuSb3F18 by Materials Project

description: KCuSb3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Cu–F bond distances ranging from 1.96–2.16 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Sb–F bond distances ranging from 1.89–2.01 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1730462
title: Materials Data on Sc3InP4 by Materials Project

description: Sc3InP4 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Sc–P bond lengths. In the second Sc3+ site, Sc3+ is bonded to four P3- atoms to form corner-sharing ScP4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Sc–P bond lengths. In the third Sc3+ site, Sc3+ is bonded to four P3- atoms to form ScP4 tetrahedra that share corners with three equivalent InP4 tetrahedra and corners with nine ScP4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.57 Å) Sc–P bond lengths. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six ScP4 tetrahedra and corners with six equivalent InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the second P3- site, P3- is bonded to four Sc3+ atoms to form corner-sharing PSc4 tetrahedra. In the third P3- site, P3- is bonded to one Sc3+ and three equivalent In3+ atoms to form corner-sharing PScIn3 tetrahedra. In the fourth P3- site, P3- is bonded to three equivalent Sc3+ and one In3+ atom to form corner-sharing PSc3In tetrahedra.
DOI: 10.17188/1730463
title: Materials Data on Sc6Te2Pd by Materials Project

description: Sc6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Sc–Pd bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the second Sc site, Sc is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing ScTe3Pd2 square pyramids. Both Sc–Pd bond lengths are 2.78 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Sc–Pd bond length is 3.35 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.11 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Sc–Pd bond lengths. Both Sc–Te bond lengths are 3.05 Å. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Sc–Pd bond length is 3.20 Å. The Sc–Te bond length is 2.95 Å. Pd is bonded in a 7-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.
DOI: 10.17188/1730464
title: Materials Data on MgFeN 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: 10.17188/1730465
title: Materials Data on H14C2N8O5 by Materials Project

description: (CN3H6)2(NO2)2H2O crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen guanidinium molecules; sixteen hydroxylamine, n-hydroxy- molecules; and eight water molecules.
DOI: 10.17188/1730466
title: Materials Data on Mg3Ga by Materials Project

description: Mg3Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Ga3 cuboctahedra. All Mg–Ga bond lengths are 3.00 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.