cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721217
title: Materials Data on SrLaFeSnO6 by Materials Project

description: SrLaFeSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Fe3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Fe3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Fe3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Fe3+, and one Sn4+ atom.
DOI: 10.17188/1721218
title: Materials Data on LiCoPO4 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: 10.17188/1721219
title: Materials Data on Ca5(AuN2)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: 10.17188/1721220
title: Materials Data on TeC2S2(IN2)2 by Materials Project

description: C2TeS2(N2I)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C2TeS2(N2I)2 clusters. C4+ is bonded in a 3-coordinate geometry to two N+1.50- and one S2- atom. Both C–N bond lengths are 1.39 Å. The C–S bond length is 1.60 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.32 Å. In the second N+1.50- site, N+1.50- is bonded in a 1-coordinate geometry to one C4+ and one N+1.50- atom. Te4+ is bonded in a rectangular see-saw-like geometry to two equivalent S2- and two equivalent I1- atoms. Both Te–S bond lengths are 3.00 Å. Both Te–I bond lengths are 2.81 Å. S2- is bonded in a 2-coordinate geometry to one C4+ and one Te4+ atom. I1- is bonded in a distorted single-bond geometry to one Te4+ atom.
DOI: 10.17188/1721221
title: Materials Data on Ce5Pb3 by Materials Project

description: Ce5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ce–Pb bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Ce–Pb bond distances ranging from 3.24–3.49 Å. Pb is bonded in a 9-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1721222
title: Materials Data on Cu3F by Materials Project

description: Cu3F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to eight equivalent Cu and four equivalent F atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.65 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–F bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to eight equivalent Cu and four equivalent F atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.65 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–F bond lengths. F is bonded to twelve Cu atoms to form a mixture of corner and face-sharing FCu12 cuboctahedra.
DOI: 10.17188/1721223
title: Materials Data on K2TlAsCl6 by Materials Project

description: K2TlAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent TlCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.90 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.00 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Tl1+, and one As3+ atom.
DOI: 10.17188/1721225
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.04 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1721226
title: Materials Data on Eu(Ga4Rh)2 by Materials Project

description: Eu(RhGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.43 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.41–2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.38–2.69 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Eu, two equivalent Rh, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–3.00 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Rh and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Eu, two equivalent Rh, and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to three Rh atoms. In the fifth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Eu, two Rh, and four Ga atoms. Both Ga–Ga bond lengths are 2.97 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and six Ga atoms. There are one shorter (2.66 Å) and one longer (2.89 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and two Ga atoms. The Ga–Ga bond length is 2.65 Å. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Eu, two equivalent Rh, and two Ga atoms.
DOI: 10.17188/1721227
title: Materials Data on LiHF2 by Materials Project

description: LiHF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Li–F bond lengths. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded to three equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing FLi3H trigonal pyramids.
DOI: 10.17188/1721228
title: Materials Data on Li2FeSiO5 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: 10.17188/1721229
title: Materials Data on GeH2(C2F5)2 by Materials Project

description: GeH2(CF2)2(CF3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen difluoromethane molecules, sixteen fluoroform molecules, and eight germireneradical molecules.
DOI: 10.17188/1721230
title: Materials Data on Na2OsO4 by Materials Project

description: Na2OsO4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent OsO6 octahedra, edges with three equivalent OsO6 octahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.53 Å) and three longer (2.82 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. Os6+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent OsO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Os–O bond distances ranging from 1.81–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Os6+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Os2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Os6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Os6+ atom.
DOI: 10.17188/1721231
title: Materials Data on Nb4CoS8 by Materials Project

description: Nb4CoS8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent CoS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.46 Å) and four longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent CoS6 octahedra. All Nb–S bond lengths are 2.48 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.50+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1721232
title: Materials Data on Li4MnP2O9 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: 10.17188/1721233
title: Materials Data on Ba2NaIO6 by Materials Project

description: NaBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.33 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent IO6 octahedra. All Ba–O bond lengths are 3.00 Å. O is bonded in a distorted linear geometry to one Na, four equivalent Ba, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721234
title: Materials Data on Rb3NpO9 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: 10.17188/1721235
title: Materials Data on CoH14C2(NO)12 by Materials Project

description: CoC2H14(N5O3)2(NO3)2 is Brookite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one CoC2H14(N5O3)2 cluster. In the CoC2H14(N5O3)2 cluster, Co2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Co–N bond lengths. Both Co–O bond lengths are 2.10 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one Co2+, one N, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Co2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are seven 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1721236
title: Materials Data on UBr4(NO2)2 by Materials Project

description: U(O2Br)2(BrN)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bromamine molecules and one U(O2Br)2 cluster. In the U(O2Br)2 cluster, U6+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (2.19 Å) U–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Br2+ atom. The O–Br bond length is 1.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Br2+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1721237
title: Materials Data on CoS2(NO7)2 by Materials Project

description: CoS2(NO7)2 is alpha U-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoS2(NO7)2 clusters. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.95 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.93 Å) N–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one N and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Co and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1721238
title: Materials Data on GdPPd by Materials Project

description: GdPdP 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 Pd and six equivalent P atoms to form a mixture of edge and face-sharing GdP6Pd6 cuboctahedra. All Gd–Pd bond lengths are 3.08 Å. All Gd–P bond lengths are 3.08 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent P atoms. All Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Pd atoms.
DOI: 10.17188/1721239
title: Materials Data on Ca2IrPtO6 by Materials Project

description: Ca2IrPtO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent PtO6 octahedra and edges with two equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.00 Å) and four longer (2.06 Å) Ir–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent IrO6 octahedra and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.05 Å) and four longer (2.08 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pt4+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Ir4+ atoms to form distorted OCa3Ir2 square pyramids that share corners with two equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, edges with five equivalent OCa3Ir2 square pyramids, and edges with three equivalent OCa2IrPt tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Ir4+, and one Pt4+ atom to form distorted OCa2IrPt tetrahedra that share corners with four equivalent OCa3Ir2 square pyramids, corners with four equivalent OCa2IrPt tetrahedra, and edges with three equivalent OCa3Ir2 square pyramids.
DOI: 10.17188/1721240
title: Materials Data on MgBiO3 by Materials Project

description: MgBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.97 Å. Bi is bonded to twelve equivalent O atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Bi–O bond lengths are 2.78 Å. O is bonded in a linear geometry to two equivalent Mg and four equivalent Bi atoms.
DOI: 10.17188/1721241
title: Materials Data on C4Cl5 by Materials Project

description: CCCl3(CCl)2 is Ammonia-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen chloroform molecules, thirty-two chloromethane molecules, and sixteen methane molecules.
DOI: 10.17188/1721242
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form CaCa3Mg9 cuboctahedra that share corners with nine equivalent CaCa3Mg9 cuboctahedra, corners with nine equivalent MgCa6Mg6 cuboctahedra, edges with six equivalent CaCa3Mg9 cuboctahedra, faces with three equivalent MgCa6Mg6 cuboctahedra, and faces with five equivalent CaCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. There are six shorter (3.46 Å) and three longer (3.47 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and four Mg atoms. There are two shorter (3.21 Å) and two longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form MgCa6Mg6 cuboctahedra that share corners with eighteen equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, faces with two equivalent MgCa6Mg6 cuboctahedra, and faces with six equivalent CaCa3Mg9 cuboctahedra.