cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697105
title: Materials Data on EuAl3(BO3)4 by Materials Project

description: EuAl3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 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 is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom.
DOI: 10.17188/1697107
title: Materials Data on Li3CoNi3O8 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: 10.17188/1697109
title: Materials Data on YOs3 by Materials Project

description: YOs3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent Os1- atoms to form a mixture of corner and face-sharing YOs12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.93 Å) Y–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Y3+ atoms.
DOI: 10.17188/1697110
title: Materials Data on SrBPd4 by Materials Project

description: SrPd4B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to fifteen Pd and two equivalent B atoms. There are a spread of Sr–Pd bond distances ranging from 3.05–3.62 Å. Both Sr–B bond lengths are 3.35 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Sr and one B atom. The Pd–B bond length is 2.18 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Sr and one B atom. The Pd–B bond length is 2.09 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent B atoms. There are one shorter (2.16 Å) and one longer (2.21 Å) Pd–B bond lengths. B is bonded in a 6-coordinate geometry to two equivalent Sr and six Pd atoms.
DOI: 10.17188/1697111
title: Materials Data on Ba8Ho3(Pt2O9)2 by Materials Project

description: Ba8Ho3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ho3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4HoPt octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697112
title: Materials Data on KRbCl2 by Materials Project

description: RbKCl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.40 Å. K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.40 Å. Cl1- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent K1+ atoms.
DOI: 10.17188/1697113
title: Materials Data on Nb15IrS32 by Materials Project

description: Nb7IrS16(NbS2)8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb7IrS16 sheet oriented in the (0, 0, 1) direction and one NbS2 sheet oriented in the (0, 0, 1) direction. In the Nb7IrS16 sheet, there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.65 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share an edgeedge with one IrS6 octahedra and edges with five NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.36–2.66 Å. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Nb–S bond lengths. Ir4+ is bonded to six S2- atoms to form IrS6 octahedra that share edges with six NbS6 octahedra. All Ir–S bond lengths are 2.43 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the NbS2 sheet, there are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.46–2.54 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Nb–S bond lengths. In the third Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.44–2.55 Å. In the fourth Nb4+ site, Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.45–2.54 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms.
DOI: 10.17188/1697114
title: Materials Data on Na2AgAuBr6 by Materials Project

description: (Na)2AuAgBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AuAgBr6 framework. In the AuAgBr6 framework, Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.67 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AuBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.71 Å. Br1- is bonded in a linear geometry to one Au3+ and one Ag1+ atom.
DOI: 10.17188/1697115
title: Materials Data on GdCu4Pd by Materials Project

description: GdPdCu4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 3-coordinate geometry to three equivalent Pd and thirteen Cu atoms. All Gd–Pd bond lengths are 2.95 Å. There are a spread of Gd–Cu bond distances ranging from 2.99–3.18 Å. Pd is bonded to three equivalent Gd and nine Cu atoms to form a mixture of edge and corner-sharing PdGd3Cu9 cuboctahedra. There are a spread of Pd–Cu bond distances ranging from 2.56–2.95 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd, two equivalent Pd, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.08 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to four equivalent Gd, three equivalent Pd, and nine equivalent Cu atoms.
DOI: 10.17188/1697116
title: Materials Data on Mg5Zn by Materials Project

description: Mg5Zn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg3Zn3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg3Zn3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. There are six shorter (3.11 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg3Zn3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. Zn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1697117
title: Materials Data on KAl2NiP3(H2O7)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: 10.17188/1697118
title: Materials Data on YSn by Materials Project

description: SnY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Y–Sn bond lengths are 3.29 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1697119
title: Materials Data on Na4Ni3O7 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: 10.17188/1697120
title: Materials Data on CoBiO4 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: 10.17188/1697122
title: Materials Data on Sr2YCu2(BiO4)2 by Materials Project

description: Bi2Sr2YCu2O8 crystallizes in the orthorhombic Cccm 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 2.73–2.91 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.55 Å) Cu–O bond lengths. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1697124
title: Materials Data on PaTc2Sn by Materials Project

description: PaTc2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.91 Å. Tc3- is bonded in a distorted body-centered cubic geometry to four equivalent Pa4+ and four equivalent Sn2+ atoms. All Tc–Sn bond lengths are 2.91 Å. Sn2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1697125
title: Materials Data on BaBr2O by Materials Project

description: BaOBr2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent O and four equivalent Br atoms. Both Ba–O bond lengths are 2.67 Å. There are one shorter (3.29 Å) and three longer (3.41 Å) Ba–Br bond lengths. O is bonded in a trigonal planar geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.83 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the second Br site, Br is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing BrBa4 tetrahedra.
DOI: 10.17188/1697126
title: Materials Data on Mn2FeReO6 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: 10.17188/1697127
title: Materials Data on Sr2MnNbO6 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: 10.17188/1697128
title: Materials Data on V2O5 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: 10.17188/1697129
title: Materials Data on AgSbSe2 by Materials Project

description: AgSbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent SbSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ag–Se bond lengths are 2.87 Å. Sb3+ is bonded to six equivalent Se2- atoms to form SbSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Se bond lengths are 2.92 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697130
title: Materials Data on CeSe2 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: 10.17188/1697131
title: Materials Data on Ce2AlGe6 by Materials Project

description: Ce2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.33 Å) and one longer (3.35 Å) Ce–Al bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.10–3.38 Å. Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Al, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ce and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1697132
title: Materials Data on CsNd(SeO6)2 by Materials Project

description: CsNd(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.41 Å. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.68 Å) and one longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one Nd, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and one Nd atom. In the eighth O site, O is bonded in a water-like geometry to one Nd and one Se atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Nd atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Cs, one Nd, and one Se atom.
DOI: 10.17188/1697133
title: Materials Data on CrCu(WO4)2 by Materials Project

description: CrCu(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.85–2.16 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Cr3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cr3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.
DOI: 10.17188/1697134
title: Materials Data on Ca2SnGe2 by Materials Project

description: Ca2SnGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. All Ca–Sn bond lengths are 3.54 Å. There are two shorter (3.10 Å) and four longer (3.18 Å) Ca–Ge bond lengths. Sn is bonded to eight equivalent Ca and four equivalent Ge atoms to form a mixture of corner and face-sharing SnCa8Ge4 cuboctahedra. All Sn–Ge bond lengths are 2.97 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Sn, and one Ge atom. The Ge–Ge bond length is 2.52 Å.