cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731728
title: Materials Data on La4Cu3Sb8 by Materials Project

description: La4Cu3Sb8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.44 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.66 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.64 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Cu+1.33+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms.
DOI: 10.17188/1731729
title: Materials Data on Nd2Ta2O9 by Materials Project

description: Nd2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.61 Å. Ta is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.91–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Nd and two equivalent Ta atoms to form a mixture of distorted edge and corner-sharing ONd2Ta2 trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Ta atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to three equivalent Nd and one Ta atom.
DOI: 10.17188/1731730
title: Materials Data on SmAgAs2 by Materials Project

description: SmAgAs2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Sm–As bond distances ranging from 2.99–3.16 Å. Ag1+ is bonded in a 8-coordinate geometry to four equivalent Ag1+ and four equivalent As2- atoms. All Ag–Ag bond lengths are 2.85 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Ag–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent As2- atoms. All As–As bond lengths are 2.85 Å.
DOI: 10.17188/1731731
title: Materials Data on Cu(CO4)2 by Materials Project

description: CuO2(CO2)2O2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two hydrogen peroxide molecules; and two CuO2 ribbons oriented in the (1, 0, 0) direction. In each CuO2 ribbon, Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.81 Å. O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.39 Å.
DOI: 10.17188/1731732
title: Materials Data on PrPb2 by Materials Project

description: PrPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.36–3.70 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Pr atoms.
DOI: 10.17188/1731733
title: Materials Data on Li2V(Si2O5)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: 10.17188/1731735
title: Materials Data on ZrCrAgS4 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: 10.17188/1731736
title: Materials Data on Ti(CrTe2)2 by Materials Project

description: Ti(CrTe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–Te bond distances ranging from 2.71–2.93 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, a faceface with one TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cr–Te bond distances ranging from 2.73–2.83 Å. In the second Cr2+ site, Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Ti4+ and four Cr2+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cr2+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cr2+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cr2+ atoms.
DOI: 10.17188/1731737
title: Materials Data on Rb4Sb2O5 by Materials Project

description: Rb4Sb2O5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.88 Å) and four longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.45 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.89 Å) and four longer (3.03 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 pentagonal pyramids that share corners with two equivalent SbO4 tetrahedra and edges with two equivalent RbO6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.02 Å) Rb–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two equivalent RbO6 pentagonal pyramids and corners with two equivalent SbO4 tetrahedra. There are two shorter (1.94 Å) and two longer (2.12 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Sb–O bond lengths are 1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–68°. In the second O2- site, O2- is bonded to five Rb1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ORb5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–69°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1731738
title: Materials Data on Zn2TeSe by Materials Project

description: Zn2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing ZnTe3Se tetrahedra. All Zn–Te bond lengths are 2.62 Å. The Zn–Se bond length is 2.48 Å. In the second Zn2+ site, Zn2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing ZnTeSe3 tetrahedra. The Zn–Te bond length is 2.67 Å. All Zn–Se bond lengths are 2.55 Å. Te2- is bonded to four Zn2+ atoms to form TeZn4 tetrahedra that share corners with six equivalent TeZn4 tetrahedra and corners with six equivalent SeZn4 tetrahedra. Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with six equivalent TeZn4 tetrahedra and corners with six equivalent SeZn4 tetrahedra.
DOI: 10.17188/1731739
title: Materials Data on Li2FePCO7 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: 10.17188/1731740
title: Materials Data on Cd2AgPt by Materials Project

description: PtAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtAgCd2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Cd atoms. Both Pt–Cd bond lengths are 2.60 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.66 Å. Cd is bonded in a linear geometry to one Pt and one Ag atom.
DOI: 10.17188/1731741
title: Materials Data on Ca3SmMn4O12 by Materials Project

description: Ca3SmMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Sm3+, and two Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Sm3+, and two Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Sm3+, and two Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sm3+, and two equivalent Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Sm3+, and two equivalent Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1731742
title: Materials Data on Li2MnCo3O8 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: 10.17188/1731743
title: Materials Data on NaLiFe2(SiO3)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: 10.17188/1731744
title: Materials Data on SnPb4S5 by Materials Project

description: Pb4SnS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with five PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pb–S bond distances ranging from 2.98–3.04 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.97 Å) and four longer (2.98 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Pb2+ and four equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six SSn4Pb2 octahedra and edges with twelve SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to five Pb2+ and one Sn2+ atom to form SSnPb5 octahedra that share corners with six SPb6 octahedra and edges with twelve SSn4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1731745
title: Materials Data on ZnFeSiO5 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: 10.17188/1731746
title: Materials Data on LiV2O5 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: 10.17188/1731747
title: Materials Data on Cs2LiErCl6 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: 10.17188/1731748
title: Materials Data on Ni(AsO2)2 by Materials Project

description: NiAs2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.14 Å) Ni–O bond lengths. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent As3+ atoms.
DOI: 10.17188/1731749
title: Materials Data on Na3GaP6(NO4)6 by Materials Project

description: Na3GaP6(NO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.38–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.67–2.94 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.93–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.51 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.52 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.52 Å) P–O bond length. There are three inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.30 Å. In the third N2+ site, N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N2+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one N2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N2+ atom.
DOI: 10.17188/1731751
title: Materials Data on Zr4WC5 by Materials Project

description: Zr4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. W6+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–C bond lengths are 2.23 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent W6+ atoms to form a mixture of corner and edge-sharing CZr3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1731752
title: Materials Data on Lu3Ge13Os4 by Materials Project

description: Lu3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Lu–Os bond lengths are 3.19 Å. There are eight shorter (3.16 Å) and four longer (3.23 Å) Lu–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Os–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.