cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275018
title: Materials Data on HoB4 by Materials Project

description: HoB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Ho–B bond distances ranging from 2.72–3.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Ho and five B atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a distorted trigonal planar geometry to six equivalent Ho and three B atoms. There is two shorter (1.71 Å) and one longer (1.74 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Ho and five B atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1275019
title: Materials Data on LiCa10MgSb9 by Materials Project

description: LiCa10MgSb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four Sb+2.56- atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Li–Sb bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.56- atoms to form CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent MgSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.56- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one MgSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one MgSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of Ca–Sb bond distances ranging from 3.15–3.71 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four Sb+2.56- atoms. There are two shorter (3.18 Å) and two longer (3.30 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.49 Å. Mg2+ is bonded to four Sb+2.56- atoms to form MgSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. All Mg–Sb bond lengths are 2.89 Å. There are six inequivalent Sb+2.56- sites. In the first Sb+2.56- site, Sb+2.56- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mg2+ atoms. In the second Sb+2.56- site, Sb+2.56- is bonded in a 2-coordinate geometry to seven Ca2+ and one Sb+2.56- atom. The Sb–Sb bond length is 2.97 Å. In the third Sb+2.56- site, Sb+2.56- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the fourth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+, seven Ca2+, and one Sb+2.56- atom. In the fifth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+, seven Ca2+, and one Mg2+ atom. In the sixth Sb+2.56- site, Sb+2.56- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.
DOI: 10.17188/1275020
title: Materials Data on TlPAuSe3 by Materials Project

description: AuTlPSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au1- is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent Se+1.67- atoms. Both Au–Tl bond lengths are 3.55 Å. Both Au–Se bond lengths are 2.45 Å. Tl1+ is bonded in a 1-coordinate geometry to two equivalent Au1- and nine Se+1.67- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.75 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.67- atoms. There are one shorter (2.18 Å) and two longer (2.26 Å) P–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to one Au1-, three equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1275021
title: Materials Data on Hg by Materials Project

description: Hg is Protactinium structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two mercury molecules. Hg is bonded in a distorted body-centered cubic geometry to atoms.
DOI: 10.17188/1275022
title: Materials Data on Gd(NiSb)2 by Materials Project

description: GdNi2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Gd–Sb bond lengths are 3.38 Å. Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.49 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one Sb3- atom. The Sb–Sb bond length is 2.87 Å.
DOI: 10.17188/1275023
title: Materials Data on Ca(CoAs)2 by Materials Project

description: Ca(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ca–As bond lengths are 3.16 Å. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.33 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co2+, and one As3- atom. The As–As bond length is 2.80 Å.
DOI: 10.17188/1275024
title: Materials Data on Be(BC)2 by Materials Project

description: BeB2C2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Be2+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Be–C bond distances ranging from 1.82–1.98 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.54–1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.57 Å) and two longer (1.58 Å) B–C bond length. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to two equivalent Be2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a trigonal bipyramidal geometry to two equivalent Be2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a 3-coordinate geometry to two equivalent Be2+ and three B3+ atoms.
DOI: 10.17188/1275025
title: Materials Data on NaCrS2 by Materials Project

description: NaCrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Na–S bond lengths are 2.86 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Cr–S bond lengths are 2.44 Å. S2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing SNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275026
title: Materials Data on Gd(SiRu)2 by Materials Project

description: GdRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.23 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1275027
title: Materials Data on ZnB2(CN)8 by Materials Project

description: (B)2Zn(CN)6(CN)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two boron molecules, two hydrogen cyanide molecules, and one Zn(CN)6 cluster. In the Zn(CN)6 cluster, Zn2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Zn–N bond lengths are 2.16 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1275028
title: Materials Data on C by Materials Project

description: C crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six C sheets oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a 3-coordinate geometry to three equivalent C atoms. All C–C bond lengths are 1.43 Å. In the second C site, C is bonded in a trigonal planar geometry to three equivalent C atoms.
DOI: 10.17188/1275030
title: Materials Data on RbMnCl3 by Materials Project

description: RbMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.62 Å) and six longer (3.66 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Rb–Cl bond distances ranging from 3.62–3.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1275031
title: Materials Data on Sr(POs)2 by Materials Project

description: Sr(OsP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Sr–Os bond lengths are 3.49 Å. Os2- is bonded in a 12-coordinate geometry to four equivalent Sr2+ and four equivalent P1+ atoms. All Os–P bond lengths are 2.35 Å. P1+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.
DOI: 10.17188/1275032
title: Materials Data on Mg3Si8Ir3 by Materials Project

description: Mg3Ir3Si8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si2- atoms. There are three shorter (3.04 Å) and six longer (3.06 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted cuboctahedral geometry to twelve equivalent Si2- atoms. All Mg–Si bond lengths are 3.15 Å. In the third Mg2+ site, Mg2+ is bonded in a 12-coordinate geometry to twelve equivalent Si2- atoms. All Mg–Si bond lengths are 2.97 Å. Ir+3.33+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are four shorter (2.42 Å) and two longer (2.46 Å) Ir–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to four Mg2+, two equivalent Ir+3.33+, and three equivalent Si2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent Ir+3.33+ atoms.
DOI: 10.17188/1275033
title: Materials Data on PuNi4 by Materials Project

description: PuNi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 9-coordinate geometry to fourteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.82–2.91 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.81–3.17 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.50 Å. In the second Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Pu and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.88 Å.
DOI: 10.17188/1275034
title: Materials Data on Mo5As4 by Materials Project

description: Mo5As4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are a spread of Mo–As bond distances ranging from 2.62–2.90 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Mo–As bond lengths are 2.66 Å. As3- is bonded in a 11-coordinate geometry to seven Mo+2.40+ atoms.
DOI: 10.17188/1275035
title: Materials Data on Sm3Ge5 by Materials Project

description: Sm3Ge5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.03–3.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Sm and two Ge atoms.
DOI: 10.17188/1275036
title: Materials Data on Mn2Ru(CN)6 by Materials Project

description: Ru(Mn(CN)3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one ruthenium molecule and one Mn(CN)3 sheet oriented in the (0, 0, 1) direction. In the Mn(CN)3 sheet, Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. There are three shorter (2.25 Å) and three longer (2.26 Å) Mn–N bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C+1.33+ atom.
DOI: 10.17188/1275037
title: Materials Data on Te2Ir by Materials Project

description: IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ir–Te bond distances ranging from 2.64–2.77 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms.
DOI: 10.17188/1275038
title: Materials Data on Cs3CoI5 by Materials Project

description: Cs3CoI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.89–4.40 Å. Co2+ is bonded in a tetrahedral geometry to four I1- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Co–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Co2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.
DOI: 10.17188/1275039
title: Materials Data on Zr4(AlC2)3 by Materials Project

description: Zr4(AlC2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.36 Å) and three longer (2.41 Å) Zr–C bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.51 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.75+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.75+ and three equivalent Al3+ atoms. In the third C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids. In the fourth C4- site, C4- is bonded to six equivalent Zr+3.75+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1275040
title: Materials Data on Ce4C4Br3 by Materials Project

description: Ce4C4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to three C+2.50- and four Br1- atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Br bond distances ranging from 2.90–3.28 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.40–2.69 Å. There are a spread of Ce–Br bond distances ranging from 3.04–3.19 Å. In the fourth Ce+3.25+ site, Ce+3.25+ is bonded in a 1-coordinate geometry to seven C+2.50- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.33–3.04 Å. There are one shorter (3.04 Å) and one longer (3.33 Å) Ce–Br bond lengths. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.38 Å. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.25+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.25+ atoms.
DOI: 10.17188/1275041
title: Materials Data on Li2AgBi by Materials Project

description: Li2AgBi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Bi atoms to form distorted corner-sharing LiBi4 tetrahedra. All Li–Bi bond lengths are 2.97 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.97 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Bi atoms. All Ag–Bi bond lengths are 2.97 Å. Bi is bonded in a 8-coordinate geometry to four equivalent Li and four equivalent Ag atoms.