cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1196804
title: Materials Data on Ce(SnIr)2 by Materials Project

description: Ce(IrSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.50 Å) Ce–Ir bond lengths. There are four shorter (3.38 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.66 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and four equivalent Sn atoms to form distorted IrCe4Sn4 tetrahedra that share corners with twelve equivalent SnCe4Ir4 tetrahedra, edges with two equivalent SnCe4Ir4 tetrahedra, edges with four equivalent IrCe4Sn4 tetrahedra, and faces with four equivalent IrCe4Sn4 tetrahedra. All Ir–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Ir atoms to form distorted SnCe4Ir4 tetrahedra that share corners with twelve equivalent IrCe4Sn4 tetrahedra, edges with two equivalent IrCe4Sn4 tetrahedra, edges with four equivalent SnCe4Ir4 tetrahedra, and faces with four equivalent SnCe4Ir4 tetrahedra.
DOI: 10.17188/1196805
title: Materials Data on SbRh2 by Materials Project

description: Rh2Sb is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Rh–Sb bond distances ranging from 2.68–2.99 Å. In the second Rh site, Rh is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing RhSb5 tetrahedra. There are a spread of Rh–Sb bond distances ranging from 2.61–3.27 Å. Sb is bonded in a 10-coordinate geometry to ten Rh atoms.
DOI: 10.17188/1196806
title: Materials Data on Sb2O3 by Materials Project

description: Sb2O3 is Antimony trioxide structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1196807
title: Materials Data on NdInCu2 by Materials Project

description: NdInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Nd–Cu bond lengths are 2.94 Å. All Nd–In bond lengths are 3.39 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent In atoms. All Cu–In bond lengths are 2.94 Å. In is bonded in a 8-coordinate geometry to six equivalent Nd and eight equivalent Cu atoms.
DOI: 10.17188/1196808
title: Materials Data on TbFeSi by Materials Project

description: TbFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Tb–Fe bond lengths are 2.90 Å. There are four shorter (3.00 Å) and one longer (3.37 Å) Tb–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. Si is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Fe atoms.
DOI: 10.17188/1196809
title: Materials Data on HoCuAs2 by Materials Project

description: HoCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.93 Å) and four longer (3.03 Å) Ho–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent As2- atoms. All As–As bond lengths are 2.76 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1196810
title: Materials Data on InSbS3 by Materials Project

description: InSbS3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.81 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.28 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SIn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and one Sb3+ atom.
DOI: 10.17188/1196811
title: Materials Data on Yb(GeRu)2 by Materials Project

description: Yb(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Yb–Ru bond lengths are 3.28 Å. All Yb–Ge bond lengths are 3.29 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1196812
title: Materials Data on LaIn2Pd by Materials Project

description: LaPdIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent In atoms. There are one shorter (3.08 Å) and two longer (3.33 Å) La–Pd bond lengths. There are a spread of La–In bond distances ranging from 3.36–3.64 Å. Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent In atoms. There are two shorter (2.84 Å) and four longer (2.90 Å) Pd–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent La, three equivalent Pd, and two equivalent In atoms. There are one shorter (3.03 Å) and one longer (3.12 Å) In–In bond lengths.
DOI: 10.17188/1196813
title: Materials Data on Mg2Ni by Materials Project

description: Mg2Ni is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Ni atoms. All Mg–Ni bond lengths are 2.68 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Mg–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms.
DOI: 10.17188/1196814
title: Materials Data on Ba2EuSbO6 by Materials Project

description: Ba2EuSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent EuO6 octahedra, and faces with four equivalent SbO6 octahedra. All Ba–O bond lengths are 3.05 Å. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.29 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Eu3+, and one Sb5+ atom.
DOI: 10.17188/1196815
title: Materials Data on VCoSi by Materials Project

description: VCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent VSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent VSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are two shorter (2.24 Å) and two longer (2.28 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Co2+ atoms.
DOI: 10.17188/1196816
title: Materials Data on CePRuO by Materials Project

description: CeRuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.27 Å. All Ce–O bond lengths are 2.35 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ru2+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.6084/m9.figshare.13660922
title: Adaptation of Margin of Stability and its Components Control Differs Depending on Perturbation Direction

description: This dataset is from 10 healthy young adults during a treadmill perturbed walking experiment. The treadmill either briefly decelerated belt speed (“stick”), accelerated belt speed (“slip”), or shifted the platform medial-laterally (“M”, “L”). Marker data includes 3D coordinates of 16 lower body markers, treadmill data includes belt speeds and platform movements.
DOI: 10.17188/1196817
title: Materials Data on EuCuP by Materials Project

description: EuCuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent P3- atoms to form a mixture of edge, face, and corner-sharing EuP6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Eu–P bond lengths are 3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.34 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1196818
title: Materials Data on Cd(InTe2)2 by Materials Project

description: CdIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Cd–Te bond lengths are 2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two In3+ atoms.
DOI: 10.17188/1196819
title: Materials Data on CeMgGa by Materials Project

description: CeMgGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) Mg–Ga bond lengths. Ce is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.14 Å) and four longer (3.17 Å) Ce–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ce atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms.
DOI: 10.17188/1196820
title: Materials Data on Nd2CuO4 by Materials Project

description: Nd2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.73 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.88 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom.
DOI: 10.17188/1196821
title: Materials Data on Sm by Materials Project

description: Sm is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Sm atoms to form a mixture of corner, edge, and face-sharing SmSm12 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å.
DOI: 10.17188/1196822
title: Materials Data on HoMnGe by Materials Project

description: HoMnGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–2.98 Å. Mn is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.55–2.77 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Mn atoms.
DOI: 10.17188/1196823
title: Materials Data on SmInIr by Materials Project

description: SmIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.09 Å) Sm–Ir bond lengths. There are two shorter (3.27 Å) and four longer (3.38 Å) Sm–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Ir–In bond lengths are 2.79 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Ir–In bond lengths are 2.88 Å. In is bonded in a 10-coordinate geometry to six equivalent Sm and four Ir atoms.
DOI: 10.17188/1196830
title: Materials Data on PtPb by Materials Project

description: PtPb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing PtPb6 pentagonal pyramids. All Pt–Pb bond lengths are 2.88 Å. Pb2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PbPt6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1196831
title: Materials Data on ThPb3 by Materials Project

description: ThPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Pb atoms to form a mixture of face and corner-sharing ThPb12 cuboctahedra. All Th–Pb bond lengths are 3.48 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent Th atoms.
DOI: 10.17188/1196832
title: Materials Data on Dy2AlGe2 by Materials Project

description: AlDy2Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.89 Å) and four longer (3.06 Å) Dy–Ge bond lengths. Al is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Al–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1196833
title: Materials Data on Eu(SiRh)2 by Materials Project

description: EuRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Eu–Si bond lengths are 3.20 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.62 Å.
DOI: 10.17188/1196834
title: Materials Data on In3Ni2 by Materials Project

description: Ni2In3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to eight In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the second In site, In is bonded in a 5-coordinate geometry to five equivalent Ni atoms.
DOI: 10.17188/1196835
title: Materials Data on Eu(PIr)2 by Materials Project

description: Eu(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Eu is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Eu–Ir bond distances ranging from 3.18–3.35 Å. There are a spread of Eu–P bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Eu and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Eu and four equivalent P atoms. There are two shorter (2.27 Å) and two longer (2.33 Å) Ir–P bond lengths. P is bonded to three equivalent Eu and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PEu3Ir4 pentagonal bipyramids.
DOI: 10.17188/1196836
title: Materials Data on CeInPd by Materials Project

description: CePdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.07 Å) and one longer (3.19 Å) Ce–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.45 Å) Ce–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. All Pd–In bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In is bonded in a 10-coordinate geometry to six equivalent Ce and four Pd atoms.
DOI: 10.17188/1196837
title: Materials Data on U(CuGe)2 by Materials Project

description: UCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All U–Cu bond lengths are 3.28 Å. All U–Ge bond lengths are 3.11 Å. Cu is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1196838
title: Materials Data on Eu3AuO6 by Materials Project

description: Eu3AuO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.62 Å. In the second Eu3+ site, Eu3+ is bonded to six O2- atoms to form distorted edge-sharing EuO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Eu–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Au–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form OEu3Au tetrahedra that share corners with eight OEu3Au tetrahedra, corners with four equivalent OEu3Au trigonal pyramids, edges with two equivalent OEu4 tetrahedra, and edges with two equivalent OEu3Au trigonal pyramids. In the third O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1196839
title: Materials Data on BaGe2 by Materials Project

description: BaGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.93 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.43–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms.