cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653748
title: Materials Data on Ho7Ru2C11 by Materials Project

description: Ho7Ru2C11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six C+2.55- atoms to form HoC6 octahedra that share corners with four CHo4RuC octahedra and edges with two equivalent HoC6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ho–C bond distances ranging from 2.45–2.60 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.48–2.72 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.36–2.73 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to five C+2.55- atoms. There are a spread of Ho–C bond distances ranging from 2.46–2.58 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded in a trigonal planar geometry to three C+2.55- atoms. There are one shorter (1.94 Å) and two longer (2.14 Å) Ru–C bond lengths. In the second Ru+3.50+ site, Ru+3.50+ is bonded in a distorted square co-planar geometry to four C+2.55- atoms. There are two shorter (1.99 Å) and two longer (2.68 Å) Ru–C bond lengths. There are seven inequivalent C+2.55- sites. In the first C+2.55- site, C+2.55- is bonded in a 7-coordinate geometry to six Ho3+ and one C+2.55- atom. The C–C bond length is 1.33 Å. In the second C+2.55- site, C+2.55- is bonded to four Ho3+ and two equivalent Ru+3.50+ atoms to form CHo4Ru2 octahedra that share corners with six CHo4RuC octahedra and edges with two equivalent CHo4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 53–73°. In the third C+2.55- site, C+2.55- is bonded to four Ho3+, one Ru+3.50+, and one C+2.55- atom to form CHo4RuC octahedra that share a cornercorner with one HoC6 octahedra, corners with seven CHo4Ru2 octahedra, and edges with three CHo4RuC octahedra. The corner-sharing octahedra tilt angles range from 0–73°. The C–C bond length is 1.30 Å. In the fourth C+2.55- site, C+2.55- is bonded in a 5-coordinate geometry to four Ho3+ and one C+2.55- atom. In the fifth C+2.55- site, C+2.55- is bonded to five Ho3+ and one C+2.55- atom to form a mixture of corner and edge-sharing CHo5C octahedra. The corner-sharing octahedra tilt angles range from 15–69°. The C–C bond length is 1.37 Å. In the sixth C+2.55- site, C+2.55- is bonded to four equivalent Ho3+, one Ru+3.50+, and one C+2.55- atom to form distorted CHo4RuC octahedra that share corners with two equivalent HoC6 octahedra, corners with six CHo4Ru2 octahedra, and edges with four CHo5C octahedra. The corner-sharing octahedra tilt angles range from 15–53°. In the seventh C+2.55- site, C+2.55- is bonded in a 3-coordinate geometry to six Ho3+, one Ru+3.50+, and one C+2.55- atom.
DOI: 10.17188/1653749
title: Materials Data on Sr2Mn3(BO5)2 by Materials Project

description: Sr2Mn3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.66 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.82–2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.89–2.38 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Mn+3.33+, and one B3+ atom. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom to form distorted corner-sharing OSrMn2B trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn+3.33+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+3.33+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1653750
title: Materials Data on RbAgTeS3 by Materials Project

description: RbAgTeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.82 Å. Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.70 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.38–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Te4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ag1+, and one Te4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Te4+ atom.
DOI: 10.17188/1653751
title: Materials Data on K3Tc by Materials Project

description: K3Tc is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent Tc3- atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. All K–Tc bond lengths are 3.96 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four equivalent Tc3- atoms. All K–Tc bond lengths are 4.07 Å. Tc3- is bonded to twelve K1+ atoms to form a mixture of face, edge, and corner-sharing TcK12 cuboctahedra.
DOI: 10.17188/1653752
title: Materials Data on LiSm2Br5 by Materials Project

description: LiSm2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Li–Br bond distances ranging from 2.55–3.10 Å. Sm2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.81–3.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Sm2+ atoms to form distorted BrSm4 trigonal pyramids that share corners with eight equivalent BrLiSm3 tetrahedra, edges with two equivalent BrLiSm3 tetrahedra, and edges with two equivalent BrSm4 trigonal pyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sm2+ atoms. In the third Br1- site, Br1- is bonded to one Li1+ and three equivalent Sm2+ atoms to form distorted BrLiSm3 tetrahedra that share corners with three equivalent BrLiSm3 tetrahedra, corners with four equivalent BrSm4 trigonal pyramids, edges with two equivalent BrLiSm3 tetrahedra, and an edgeedge with one BrSm4 trigonal pyramid.
DOI: 10.17188/1653753
title: Materials Data on Mg2HgAu by Materials Project

description: Mg2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AuHg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Au and one Hg atom. The Mg–Au bond length is 2.60 Å. The Mg–Hg bond length is 2.85 Å. Au is bonded in a linear geometry to two equivalent Mg atoms. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1653754
title: Materials Data on Li5Fe2P2(CO7)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: 10.17188/1653755
title: Materials Data on Rb6Mo27S31 by Materials Project

description: Rb6Mo27S31 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.56 Å. There are five inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are three shorter (2.48 Å) and one longer (2.59 Å) Mo–S bond lengths. In the second Mo+2.07+ site, Mo+2.07+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.65 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.60 Å. In the fourth Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Mo–S bond lengths. In the fifth Mo+2.07+ site, Mo+2.07+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.61 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.07+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.07+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms.
DOI: 10.17188/1653756
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1653757
title: Materials Data on Li3(FeO3)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: 10.17188/1653759
title: Materials Data on LiNiP2O7 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: 10.17188/1653760
title: Materials Data on La6Mg(GeS7)2 by Materials Project

description: La6MgGe2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. All Mg–S bond lengths are 2.64 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms.
DOI: 10.17188/1653761
title: Materials Data on DyTmAg2 by Materials Project

description: TmDyAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Tm–Ag bond lengths are 3.14 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Dy–Ag bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Dy atoms.
DOI: 10.17188/1653762
title: Materials Data on LiCe2Ga by Materials Project

description: LiCe2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. All Li–Ce bond lengths are 3.15 Å. Ce is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Ce–Ga bond lengths are 3.15 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1653763
title: Materials Data on Np2Se2O by Materials Project

description: Np2Se2O crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Np2Se2O cluster. Np3+ is bonded in a distorted linear geometry to one Se2- and one O2- atom. The Np–Se bond length is 2.71 Å. The Np–O bond length is 2.06 Å. Se2- is bonded in a single-bond geometry to one Np3+ atom. O2- is bonded in a linear geometry to two equivalent Np3+ atoms.
DOI: 10.17188/1653764
title: Materials Data on C8Cl3F2 by Materials Project

description: (C)3(CCl)3(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve chloromethane molecules, eight fluoromethane molecules, and twelve methane molecules.
DOI: 10.17188/1653765
title: Materials Data on VOF3 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: 10.17188/1653766
title: Materials Data on GeTe5Pb4 by Materials Project

description: Pb4GeTe5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent PbTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.27 Å) and three longer (3.28 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.26 Å) and three longer (3.27 Å) Pb–Te bond lengths. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ge–Te bond lengths are 3.07 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Ge2+ atoms to form a mixture of corner and edge-sharing TeGe3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of corner and edge-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653767
title: Materials Data on PrSiAs3 by Materials Project

description: PrSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of Pr–As bond distances ranging from 3.07–3.30 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one Pr3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsPr4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent As+2.33- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) As–As bond lengths. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent As+2.33- atoms.
DOI: 10.17188/1653768
title: Materials Data on SmSbO3 by Materials Project

description: SmSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent SbO6 octahedra. All Sm–O bond lengths are 3.02 Å. Sb3+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1653769
title: Materials Data on Ca2Al4Si8H14O31 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: 10.17188/1653770
title: Materials Data on CsMoPO6 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: 10.17188/1653771
title: Materials Data on NaAlTe2 by Materials Project

description: NaAlTe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Na–Te bond lengths are 3.53 Å. Al3+ is bonded to four equivalent Te2- atoms to form corner-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1653772
title: Materials Data on CsMg6Si by Materials Project

description: CsMg6Si crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six Mg and two equivalent Si atoms. There are a spread of Cs–Mg bond distances ranging from 4.07–4.10 Å. Both Cs–Si bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.73 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, two Mg, and two equivalent Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are one shorter (2.86 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.