cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189791
title: Materials Data on Cu8SiS6 by Materials Project

description: Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–3.06 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent SiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.59 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.37 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.
DOI: 10.17188/1189792
title: Materials Data on Ca(GaSe2)2 by Materials Project

description: CaGa2Se4 crystallizes in the orthorhombic Fddd 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 Se2- atoms. There are four shorter (3.16 Å) and four longer (3.21 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.22 Å) Ca–Se bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ca–Se bond distances ranging from 3.15–3.23 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Ga2 trigonal pyramids.
DOI: 10.17188/1189793
title: Materials Data on Al8(Pb3O7)3 by Materials Project

description: Pb9Al8O21 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and an edgeedge with one PbO8 hexagonal bipyramid. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.43 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.52 Å) and six longer (2.76 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1189794
title: Materials Data on DyRh2 by Materials Project

description: DyRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Dy–Rh bond lengths are 3.13 Å. Rh is bonded to six equivalent Dy and six equivalent Rh atoms to form a mixture of face, edge, and corner-sharing RhDy6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å.
DOI: 10.17188/1189795
title: Materials Data on PuAl3 by Materials Project

description: PuAl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with twelve PuAl12 cuboctahedra, edges with eighteen AlPu4Al8 cuboctahedra, faces with six equivalent PuAl12 cuboctahedra, and faces with six AlPu4Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.00 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six AlPu4Al8 cuboctahedra, corners with nine PuAl12 cuboctahedra, edges with twelve AlPu4Al8 cuboctahedra, faces with seven PuAl12 cuboctahedra, and faces with nine AlPu4Al8 cuboctahedra. There are three shorter (2.97 Å) and nine longer (2.99 Å) Pu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the third Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. There are four shorter (2.96 Å) and two longer (3.03 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. The Al–Al bond length is 2.96 Å.
DOI: 10.17188/1189796
title: Materials Data on K3UF7 by Materials Project

description: K3UF7 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent UF7 pentagonal bipyramids. All K–F bond lengths are 2.67 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share corners with four equivalent UF7 pentagonal bipyramids and edges with two equivalent UF7 pentagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.79 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.25 Å. U4+ is bonded to seven F1- atoms to form UF7 pentagonal bipyramids that share corners with two equivalent KF8 hexagonal bipyramids, corners with three equivalent KF6 octahedra, and an edgeedge with one KF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of U–F bond distances ranging from 2.18–2.30 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one U4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four K1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one U4+ atom. In the fourth F1- site, F1- is bonded to three K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra.
DOI: 10.17188/1189797
title: Materials Data on Cs2NaInF6 by Materials Project

description: Cs2NaInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.22 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.42 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.
DOI: 10.17188/1189798
title: Materials Data on Sr by Materials Project

description: Sr is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Sr atoms to form a mixture of edge, corner, and face-sharing SrSr12 cuboctahedra. There are six shorter (4.25 Å) and six longer (4.30 Å) Sr–Sr bond lengths.
DOI: 10.17188/1189799
title: Materials Data on Sr(CuO)2 by Materials Project

description: SrCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.76 Å) Sr–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Sr2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OSr3Cu2 trigonal bipyramids.
DOI: 10.17188/1189800
title: Materials Data on ZnSnF6 by Materials Project

description: ZnSnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Zn–F bond lengths are 2.06 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sn4+ atom.
DOI: 10.17188/1189801
title: Materials Data on CuSnF6 by Materials Project

description: CuSnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Cu–F bond lengths are 2.03 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a bent 150 degrees geometry to one Cu2+ and one Sn4+ atom.
DOI: 10.17188/1189802
title: Materials Data on CdSnF6 by Materials Project

description: CdSnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Cd–F bond lengths are 2.26 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one Sn4+ atom.
DOI: 10.17188/1189803
title: Materials Data on K4Sn23 by Materials Project

description: (K)3KSn23 is Matlockite-derived structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one KSn23 framework. In the KSn23 framework, K is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 4.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one K and four Sn atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn4 tetrahedra. All Sn–Sn bond lengths are 2.95 Å. In the third Sn site, Sn is bonded to four Sn atoms to form distorted corner-sharing SnSn4 tetrahedra. The Sn–Sn bond length is 2.98 Å.
DOI: 10.17188/1189804
title: Materials Data on Ag2F by Materials Project

description: Ag2F is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ag2F sheet oriented in the (0, 0, 1) direction. Ag is bonded in a 3-coordinate geometry to three equivalent F atoms. All Ag–F bond lengths are 2.51 Å. F is bonded to six equivalent Ag atoms to form distorted edge-sharing FAg6 octahedra.
DOI: 10.17188/1189805
title: Materials Data on Ba(AgGe)2 by Materials Project

description: Ba(AgGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Ge atoms. All Ba–Ag bond lengths are 3.59 Å. All Ba–Ge bond lengths are 3.54 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Ge atoms. All Ag–Ge bond lengths are 2.75 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1189806
title: Materials Data on Ca(ZnGe)2 by Materials Project

description: Ca(ZnGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Ge atoms. All Ca–Zn bond lengths are 3.44 Å. All Ca–Ge bond lengths are 3.31 Å. Zn is bonded to four equivalent Ca and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing ZnCa4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.58 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.51 Å.
DOI: 10.17188/1189807
title: Materials Data on LiCo2Ge by Materials Project

description: LiCo2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All Li–Co bond lengths are 2.43 Å. All Li–Ge bond lengths are 2.81 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Co–Ge bond lengths are 2.43 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Co atoms.
DOI: 10.17188/1189808
title: Materials Data on LiNi2Sn by Materials Project

description: LiNi2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Li–Ni bond lengths are 2.59 Å. All Li–Sn bond lengths are 3.00 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.59 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Ni atoms.
DOI: 10.17188/1189809
title: Materials Data on LiCaSi2 by Materials Project

description: LiCaSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Li–Si bond distances ranging from 2.64–2.72 Å. Ca is bonded in a 6-coordinate geometry to nine Si atoms. There are a spread of Ca–Si bond distances ranging from 3.08–3.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ca, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ca, and two equivalent Si atoms.
DOI: 10.17188/1189810
title: Materials Data on LiCaGe2 by Materials Project

description: LiCaGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.79 Å. Ca is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Ca–Ge bond distances ranging from 3.11–3.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Ca, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.51 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Ca, and two equivalent Ge atoms.
DOI: 10.17188/1189811
title: Materials Data on Sr(GeAu)2 by Materials Project

description: Sr(AuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. All Sr–Au bond lengths are 3.49 Å. All Sr–Ge bond lengths are 3.50 Å. Au is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ge atoms. All Au–Ge bond lengths are 2.67 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1189812
title: Materials Data on ZnP2 by Materials Project

description: ZnP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.37–2.44 Å. In the second Zn2+ site, Zn2+ is bonded to four P1- atoms to form ZnP4 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are a spread of Zn–P bond distances ranging from 2.35–2.41 Å. There are four inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the third P1- site, P1- is bonded to two equivalent Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P1- site, P1- is bonded to two Zn2+ and two P1- atoms to form distorted PZn2P2 tetrahedra that share corners with four ZnP4 tetrahedra and corners with eight PZn2P2 tetrahedra.
DOI: 10.17188/1189813
title: Materials Data on Ba(ZnSn)2 by Materials Project

description: BaZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.66 Å) and four longer (3.68 Å) Ba–Zn bond lengths. There are four shorter (3.65 Å) and four longer (3.81 Å) Ba–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.71 Å) and four longer (2.86 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. All Zn–Sn bond lengths are 2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Zn atoms to form a mixture of distorted edge and face-sharing SnBa4Zn4 tetrahedra.
DOI: 10.17188/1189814
title: Materials Data on Ba2Ge by Materials Project

description: Ba2Ge is Cotunnite structured and 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 to four equivalent Ge atoms to form a mixture of edge and corner-sharing BaGe4 tetrahedra. There are a spread of Ba–Ge bond distances ranging from 3.36–3.44 Å. In the second Ba site, Ba is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge atoms. There are one shorter (3.40 Å) and two longer (3.64 Å) Ba–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to seven Ba atoms.