cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666757
title: Materials Data on Sr3Ca(PbO4)2 by Materials Project

description: Sr3Ca(PbO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.51–2.99 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 2.52–2.79 Å. In the third 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 2.51–2.97 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.86 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.32 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.15–2.35 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form distorted OSr2CaPb2 trigonal bipyramids that share corners with twelve OSr2CaPb2 trigonal bipyramids and edges with eight OSr2Ca2Pb trigonal bipyramids. In the second O2- site, O2- is bonded to three Sr2+ and two equivalent Pb4+ atoms to form distorted OSr3Pb2 trigonal bipyramids that share corners with twelve OSr2CaPb2 trigonal bipyramids and edges with eight OSr4Pb trigonal bipyramids. In the third O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OSr2CaPb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form a mixture of distorted edge and corner-sharing OSr2CaPb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr2Ca2Pb trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Sr2+ and one Pb4+ atom to form distorted OSr4Pb trigonal bipyramids that share corners with nine OSr2CaPb2 trigonal bipyramids and edges with ten OSr3Pb2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr2Ca2Pb trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Sr2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OSr4Pb trigonal bipyramids.
DOI: 10.17188/1666758
title: Materials Data on K8Li3(FeO4)4 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: 10.17188/1666759
title: Materials Data on NiSeO5 by Materials Project

description: NiSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiSeO5 sheet oriented in the (1, 0, 0) direction. Ni4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.65 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one O2- atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ni4+ and one Se6+ atom.
DOI: 10.17188/1666760
title: Materials Data on CsNaO3 by Materials Project

description: NaCsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one CsO3 framework. In the CsO3 framework, Cs is bonded to six equivalent O atoms to form corner-sharing CsO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.22 Å. O is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1666761
title: Materials Data on Sm4NiS7 by Materials Project

description: Sm4NiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.62 Å) and three longer (2.65 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.10 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.45 Å) and three longer (2.65 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the second S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Ni2+ atoms to form distorted SSm3Ni2 square pyramids that share corners with two equivalent SSm3Ni2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four equivalent SSm3Ni2 square pyramids, and faces with two equivalent SSm3Ni2 square pyramids.
DOI: 10.17188/1666762
title: Materials Data on VO2F 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: 10.17188/1666763
title: Materials Data on Rb3Ga2(Se2O7)2 by Materials Project

description: Rb3Ga2(Se2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (3.43 Å) Rb–O bond lengths. Ga+2.50+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga+2.50+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Ga+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga+2.50+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and one Se5+ atom.
DOI: 10.17188/1666764
title: Materials Data on H6SN2 by Materials Project

description: (NH3)2N2H3HS1H2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia nitrogen molecules, four hydrogen sulfide molecules, and four hydrogen sulfide molecules.
DOI: 10.17188/1666765
title: Materials Data on C3N4O3 by Materials Project

description: C3N4O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight triuret molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.25 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1666767
title: Materials Data on LiFeSiO4 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: 10.17188/1666768
title: Materials Data on CsK2SbCl6 by Materials Project

description: (K)2CsSbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsSbCl6 framework. In the CsSbCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.24 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.66 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one Sb3+ atom.
DOI: 10.17188/1666770
title: Materials Data on KPaO3 by Materials Project

description: KPaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent PaO6 octahedra. All K–O bond lengths are 3.10 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Pa5+ atoms.
DOI: 10.17188/1666772
title: Materials Data on CoPtN2 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: 10.17188/1666773
title: Materials Data on RbTi3AlO8 by Materials Project

description: RbTi3AlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.06 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, two equivalent Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ti4+, and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ti4+ atoms.
DOI: 10.17188/1666774
title: Materials Data on Y2S3 by Materials Project

description: Y2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.83–3.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Y3+ atoms.
DOI: 10.17188/1666775
title: Materials Data on CoAg(N3O4)2 by Materials Project

description: CoAg(NO2)4N2 crystallizes in the tetragonal P4/nnc space group. The structure is two-dimensional and consists of four ammonia molecules and two CoAg(NO2)4 sheets oriented in the (0, 0, 1) direction. In each CoAg(NO2)4 sheet, Co3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Co–O bond lengths are 2.30 Å. Ag1+ is bonded in a square co-planar geometry to four equivalent N2+ atoms. All Ag–N bond lengths are 2.30 Å. N2+ is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2+ atom.
DOI: 10.17188/1666776
title: Materials Data on FeTe2BrO5 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: 10.17188/1666777
title: Materials Data on Gd2US5 by Materials Project

description: UGd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.01 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent U4+ and two equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4U trigonal bipyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of face, edge, and corner-sharing SGd4U square pyramids. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd4U square pyramids.
DOI: 10.17188/1666778
title: Materials Data on KMn4(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1666779
title: Materials Data on Hf3Ge by Materials Project

description: Hf3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.76–2.94 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.83 Å. In the third Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.78 Å) and one longer (2.84 Å) Hf–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.6084/m9.figshare.13670770
title: Estimating parameters in a sea ice model using an ensemble Kalman filter

description: All data are in netcdf format.
DOI: 10.17188/1666780
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.75 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.
DOI: 10.17188/1666781
title: Materials Data on Li3Mn2(SiO4)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: 10.17188/1666784
title: Materials Data on Ca2(BeGe)3 by Materials Project

description: Ca2(BeGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ca2(BeGe)3 ribbon oriented in the (0, 0, 1) direction. Ca is bonded in a distorted linear geometry to one Be and one Ge atom. The Ca–Be bond length is 2.77 Å. The Ca–Ge bond length is 2.91 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded in a linear geometry to one Ca and one Ge atom. The Be–Ge bond length is 2.23 Å. In the second Be site, Be is bonded in a linear geometry to two equivalent Ge atoms. Both Be–Ge bond lengths are 2.21 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a linear geometry to two equivalent Be atoms. In the second Ge site, Ge is bonded in a distorted linear geometry to one Ca and one Be atom.