cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723885
title: Materials Data on K2Zn(SO7)2 by Materials Project

description: K2Zn(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.18 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Zn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Zn atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1723886
title: Materials Data on GdReB4 by Materials Project

description: GdReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.68–2.82 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.83–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1723887
title: Materials Data on K3V2P2O13 by Materials Project

description: K3V2P2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. There are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–1.99 Å. In the second V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.05 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and two V atoms. In the second O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one V, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one V, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K, one V, and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent K and one V atom.
DOI: 10.17188/1723888
title: Materials Data on CuMoS4N by Materials Project

description: (MoCuS4)2N2 is I4/mcm-derived structured and crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two ammonia molecules and two MoCuS4 ribbons oriented in the (0, 0, 1) direction. In each MoCuS4 ribbon, Mo6+ is bonded to four equivalent S2- atoms to form MoS4 tetrahedra that share edges with two equivalent CuS4 tetrahedra. All Mo–S bond lengths are 2.22 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share edges with two equivalent MoS4 tetrahedra. All Cu–S bond lengths are 2.29 Å. S2- is bonded in a 2-coordinate geometry to one Mo6+ and one Cu1+ atom.
DOI: 10.17188/1723889
title: Materials Data on U3Hg by Materials Project

description: U3Hg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Hg atoms to form distorted UU8Hg4 cuboctahedra that share corners with twelve equivalent UU8Hg4 cuboctahedra, edges with eight equivalent HgU12 cuboctahedra, edges with sixteen UU8Hg4 cuboctahedra, faces with four equivalent HgU12 cuboctahedra, and faces with fourteen UU8Hg4 cuboctahedra. There are four shorter (3.12 Å) and four longer (3.18 Å) U–U bond lengths. All U–Hg bond lengths are 3.12 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Hg atoms to form distorted UU8Hg4 cuboctahedra that share corners with four equivalent UU8Hg4 cuboctahedra, corners with eight equivalent HgU12 cuboctahedra, edges with twenty-four UU8Hg4 cuboctahedra, faces with six equivalent HgU12 cuboctahedra, and faces with twelve UU8Hg4 cuboctahedra. All U–Hg bond lengths are 3.18 Å. Hg is bonded to twelve U atoms to form HgU12 cuboctahedra that share corners with four equivalent HgU12 cuboctahedra, corners with eight equivalent UU8Hg4 cuboctahedra, edges with eight equivalent HgU12 cuboctahedra, edges with sixteen equivalent UU8Hg4 cuboctahedra, faces with four equivalent HgU12 cuboctahedra, and faces with fourteen UU8Hg4 cuboctahedra.
DOI: 10.17188/1723890
title: Materials Data on KAs(OF2)2 by Materials Project

description: KAs(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to four equivalent O and four F atoms. There are two shorter (2.89 Å) and two longer (3.27 Å) K–O bond lengths. There are two shorter (2.85 Å) and two longer (2.93 Å) K–F bond lengths. As is bonded in an octahedral geometry to two equivalent O and four F atoms. Both As–O bond lengths are 1.80 Å. There is two shorter (1.80 Å) and two longer (1.81 Å) As–F bond length. O is bonded in a distorted single-bond geometry to two equivalent K and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one As atom.
DOI: 10.17188/1723891
title: Materials Data on Er4Ni2C5 by Materials Project

description: Er4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven C+3.20- atoms to form distorted ErC7 pentagonal bipyramids that share corners with two equivalent CEr5NiC pentagonal bipyramids, corners with five equivalent ErC7 pentagonal bipyramids, edges with four equivalent ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. There are a spread of Er–C bond distances ranging from 2.34–2.60 Å. In the second Er3+ site, Er3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Er–C bond lengths are 2.65 Å. In the third Er3+ site, Er3+ is bonded to six C+3.20- atoms to form ErC6 octahedra that share corners with four equivalent ErC6 octahedra, edges with four equivalent ErC6 octahedra, and edges with eight equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.56–2.64 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are a spread of Ni–C bond distances ranging from 1.93–2.11 Å. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Er3+, one Ni2+, and one C+3.20- atom to form distorted CEr5NiC pentagonal bipyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with five equivalent CEr5NiC pentagonal bipyramids, edges with four equivalent CEr6 octahedra, and edges with four equivalent CEr5NiC pentagonal bipyramids. The C–C bond length is 1.39 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Er3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with four equivalent CEr6 octahedra, edges with four equivalent CEr6 octahedra, and edges with eight equivalent CEr5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1723892
title: Materials Data on Pr2CoSi3 by Materials Project

description: Pr2CoSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.15 Å) and six longer (3.21 Å) Pr–Si bond lengths. Co4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Co–Si bond lengths are 2.33 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.33 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+ and three equivalent Co4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+ and three equivalent Si4- atoms.
DOI: 10.17188/1723893
title: Materials Data on Mo2RuSe4 by Materials Project

description: Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one RuSe5 square pyramid, and edges with four MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.65 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mo3+ and two equivalent Ru2+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.
DOI: 10.17188/1723894
title: Materials Data on TaVO4 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: 10.17188/1723895
title: Materials Data on BaFe2(PO4)2 by Materials Project

description: BaFe2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Ba–O bond distances ranging from 2.91–3.38 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent FeO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Fe2+, and one P5+ atom.
DOI: 10.17188/1723896
title: Materials Data on Ba3CoN3 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: 10.17188/1723897
title: Materials Data on Rb3Cr by Materials Project

description: Rb3Cr crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Rb3Cr ribbons oriented in the (0, 0, 1) direction. Rb is bonded in a 2-coordinate geometry to two equivalent Cr atoms. Both Rb–Cr bond lengths are 4.24 Å. Cr is bonded in a 6-coordinate geometry to six equivalent Rb atoms.
DOI: 10.17188/1723898
title: Materials Data on Ni(XeF7)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: 10.17188/1723900
title: Materials Data on Sn2H22S6N4O3 by Materials Project

description: (SnS3)2(NH4)4(H2O)3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, twelve water molecules, and four SnS3 clusters. In each SnS3 cluster, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1723901
title: Materials Data on CsNd(ClO)4 by Materials Project

description: CsNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.41 Å) and two longer (3.81 Å) Cs–O bond lengths. There are two shorter (3.35 Å) and two longer (3.71 Å) Cs–Cl bond lengths. Nd is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.36 Å. There are two shorter (2.71 Å) and two longer (2.95 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cs, one Nd, and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cs and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Nd atom.
DOI: 10.17188/1723902
title: Materials Data on Nb6SnGe by Materials Project

description: Nb6SnGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.71 Å) Nb–Nb bond lengths. Both Nb–Sn bond lengths are 2.96 Å. Both Nb–Ge bond lengths are 2.92 Å. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent GeNb12 cuboctahedra. Ge is bonded to twelve equivalent Nb atoms to form GeNb12 cuboctahedra that share edges with six equivalent GeNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra.
DOI: 10.17188/1723903
title: Materials Data on Cs2KAuF6 by Materials Project

description: Cs2KAuF6 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 KF6 octahedra, and faces with four equivalent AuF6 octahedra. All Cs–F bond lengths are 3.35 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.57 Å. Au3+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Au3+ atom.
DOI: 10.17188/1723905
title: Materials Data on MoO3 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: 10.17188/1723906
title: Materials Data on NiCl by Materials Project

description: NiCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent Cl1- atoms to form corner-sharing NiCl4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.27 Å) Ni–Cl bond lengths. Cl1- is bonded to four equivalent Ni1+ atoms to form corner-sharing ClNi4 tetrahedra.
DOI: 10.17188/1723907
title: Materials Data on Yb(CuS)3 by Materials Project

description: Yb(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent YbS6 octahedra, and edges with six equivalent CuS4 tetrahedra. All Yb–S bond lengths are 2.76 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent YbS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent YbS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Cu–S bond distances ranging from 2.27–2.41 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1723908
title: Materials Data on Cu3NiPbSe4 by Materials Project

description: NiCu3PbSe4 is Matlockite-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.33 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.79 Å. Se2- is bonded in a 5-coordinate geometry to one Ni2+, three equivalent Cu+1.33+, and one Pb2+ atom.
DOI: 10.17188/1723909
title: Materials Data on Li2BiAu by Materials Project

description: Li2AuBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Bi atoms. All Li–Au bond lengths are 2.89 Å. All Li–Bi bond lengths are 2.89 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Li atoms.