cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272919
title: Materials Data on Li2Mn(PO4)2 (SG:9) 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: 10.17188/1272920
title: Materials Data on LaMg4Cu by Materials Project

description: LaCuMg4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent La and two equivalent Cu atoms. There are two shorter (3.51 Å) and two longer (3.57 Å) Mg–La bond lengths. Both Mg–Cu bond lengths are 2.88 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Cu atoms. Both Mg–La bond lengths are 3.37 Å. Both Mg–Cu bond lengths are 2.84 Å. In the third Mg site, Mg is bonded in a single-bond geometry to three equivalent La and one Cu atom. There are one shorter (3.51 Å) and two longer (3.68 Å) Mg–La bond lengths. The Mg–Cu bond length is 2.61 Å. La is bonded in a 2-coordinate geometry to thirteen Mg and two equivalent Cu atoms. Both La–Cu bond lengths are 3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Cu site, Cu is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent La atoms.
DOI: 10.17188/1272921
title: Materials Data on SbH16C4N2Cl5 by Materials Project

description: ((CH3)2NH2)2SbCl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight dimethylazanium molecules and four SbCl5 clusters. In each SbCl5 cluster, Sb3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.43–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1272922
title: Materials Data on Cs2PSe5 by Materials Project

description: Cs2PSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to eight Se+1.40- atoms to form distorted CsSe8 hexagonal bipyramids that share corners with two equivalent CsSe8 hexagonal bipyramids, corners with two equivalent PSe4 tetrahedra, edges with two equivalent CsSe8 hexagonal bipyramids, edges with two equivalent PSe4 tetrahedra, and a faceface with one CsSe8 hexagonal bipyramid. There are a spread of Cs–Se bond distances ranging from 3.76–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.18 Å. P5+ is bonded to four Se+1.40- atoms to form PSe4 tetrahedra that share corners with two equivalent CsSe8 hexagonal bipyramids and edges with two equivalent CsSe8 hexagonal bipyramids. There are a spread of P–Se bond distances ranging from 2.18–2.35 Å. There are five inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one P5+, and one Se+1.40- atom. The Se–Se bond length is 2.35 Å. In the third Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and two Se+1.40- atoms. The Se–Se bond length is 2.48 Å. In the fifth Se+1.40- site, Se+1.40- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.
DOI: 10.17188/1272923
title: Materials Data on K2FePH5(CO5)2 (SG:61) 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: 10.17188/1272924
title: Materials Data on GeTe by Materials Project

description: GeTe is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.86 Å) and three longer (3.25 Å) Ge–Te bond lengths. Te2- is bonded to six equivalent Ge2+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1272925
title: Materials Data on CeAlRu by Materials Project

description: CeRuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ru and six Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.80–3.04 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.28 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.86–3.12 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Ru–Al bond distances ranging from 2.68–2.79 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Ru–Al bond distances ranging from 2.62–2.67 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce and four Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four equivalent Ce and four Ru atoms.
DOI: 10.17188/1272926
title: Materials Data on Eu(Cu2Sn)2 by Materials Project

description: EuCu4Sn2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Cu atoms. All Eu–Cu bond lengths are 3.77 Å. Cu is bonded in a 9-coordinate geometry to two equivalent Eu, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (3.05 Å) and two longer (3.08 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 3.11–3.22 Å. Sn is bonded in a 8-coordinate geometry to eight equivalent Cu atoms.
DOI: 10.17188/1272927
title: Materials Data on Zr2N2O by Materials Project

description: Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with six equivalent ZrN6O pentagonal bipyramids, edges with five ZrN4O3 pentagonal bipyramids, and faces with three ZrN4O3 pentagonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Zr–N bond lengths. There are two shorter (2.16 Å) and one longer (2.31 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form a mixture of distorted edge, face, and corner-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.22–2.45 Å. The Zr–O bond length is 2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
DOI: 10.17188/1272928
title: Materials Data on Pr2IrAu by Materials Project

description: Pr2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Pr–Ir bond lengths are 3.17 Å. All Pr–Au bond lengths are 3.17 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1272929
title: Materials Data on K3Bi5(PO4)6 by Materials Project

description: K3Bi5(PO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1272930
title: Materials Data on SrSi by Materials Project

description: SrSi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. Si is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1272931
title: Materials Data on Ti3N by Materials Project

description: Ti3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent N atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent TiTi8N4 cuboctahedra, edges with eight equivalent TiTi8N4 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with ten equivalent TiTi8N4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.78 Å) Ti–Ti bond lengths. All Ti–N bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent N atoms. All Ti–N bond lengths are 2.47 Å. N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, edges with sixteen equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with eight equivalent TiTi8N4 cuboctahedra.
DOI: 10.17188/1272932
title: Materials Data on Yb3Mn by Materials Project

description: Yb3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Mn atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4Mn4 tetrahedra. All Yb–Yb bond lengths are 3.39 Å. All Yb–Mn bond lengths are 3.39 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Mn atoms. All Yb–Mn bond lengths are 3.91 Å. Mn is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1272933
title: Materials Data on Nd2CdHg by Materials Project

description: Nd2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Nd–Hg bond lengths are 3.34 Å. All Nd–Cd bond lengths are 3.34 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1272934
title: Materials Data on Cr2Te(PO4)3 by Materials Project

description: Cr2Te(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.04 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. Te4+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Te–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+, one P5+, and one Te4+ atom.
DOI: 10.17188/1272935
title: Materials Data on Ba2YTaO6 by Materials Project

description: Ba2YTaO6 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 YO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.02 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.26 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1272936
title: Materials Data on Ba4Na(SbO4)3 by Materials Project

description: Ba4NaSb3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 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 Na–O bond lengths are 2.29 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent SbO6 octahedra. There are six shorter (2.97 Å) and six longer (2.98 Å) Ba–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.10 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Ba2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1272937
title: Materials Data on Na2TiGeO5 by Materials Project

description: Na2TiGeO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with four equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.33 Å) and two longer (2.70 Å) Na–O bond lengths. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.72 Å) and four longer (2.01 Å) Ti–O bond length. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ti4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti4+ atom.
DOI: 10.17188/1272938
title: Materials Data on CeSiHRu by Materials Project

description: CeHRuSi is lead oxide-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CeH sheet oriented in the (0, 0, 1) direction and one RuSi sheet oriented in the (0, 0, 1) direction. In the CeH sheet, Ce3+ is bonded in a 4-coordinate geometry to four equivalent H1- atoms. All Ce–H bond lengths are 2.42 Å. H1- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe4 tetrahedra. In the RuSi sheet, Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Ru2+ atoms.
DOI: 10.17188/1272939
title: Materials Data on Ba(BiPd)2 by Materials Project

description: Ba(PdBi)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to eight Pd and eight Bi atoms. There are a spread of Ba–Pd bond distances ranging from 3.40–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.70–3.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ba and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.82–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Ba, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.15 Å. There are a spread of Pd–Bi bond distances ranging from 2.78–2.88 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Ba and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Pd atoms.
DOI: 10.17188/1272940
title: Materials Data on Tl3V by Materials Project

description: VTl3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Tl atoms to form VTl12 cuboctahedra that share corners with four equivalent VTl12 cuboctahedra, corners with eight equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen equivalent TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.32 Å) V–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent V and eight Tl atoms to form TlTl8V4 cuboctahedra that share corners with twelve equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.32 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent V and eight equivalent Tl atoms to form TlTl8V4 cuboctahedra that share corners with four equivalent TlTl8V4 cuboctahedra, corners with eight equivalent VTl12 cuboctahedra, edges with twenty-four TlTl8V4 cuboctahedra, faces with six equivalent VTl12 cuboctahedra, and faces with twelve TlTl8V4 cuboctahedra.
DOI: 10.17188/1272941
title: Materials Data on ZrGeO4 by Materials Project

description: ZrGeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.30 Å) Zr–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ge4+ atom.
DOI: 10.17188/1272942
title: Materials Data on LiSi by Materials Project

description: Si(Li) crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to five equivalent Si atoms. There are a spread of Li–Si bond distances ranging from 2.63–2.89 Å. Si is bonded in a 9-coordinate geometry to five equivalent Li and three equivalent Si atoms. There are two shorter (2.42 Å) and one longer (2.50 Å) Si–Si bond lengths.