cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1203829
title: Materials Data on TeCF3 by Materials Project

description: CTeF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trifluoromethanetellurol molecules. C4+ is bonded in a distorted trigonal non-coplanar geometry to one Te1- and three F1- atoms. The C–Te bond length is 2.22 Å. All C–F bond lengths are 1.36 Å. Te1- is bonded in a distorted single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1203830
title: Materials Data on KY3F10 by Materials Project

description: KY3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.81 Å) and twelve longer (3.25 Å) K–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.23 Å) and four longer (2.39 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FKY3 tetrahedra. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1203831
title: Materials Data on LiDy2Br5 by Materials Project

description: LiDy2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Br atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–Br bond distances ranging from 2.57–3.03 Å. Dy is bonded in a 7-coordinate geometry to seven Br atoms. There are a spread of Dy–Br bond distances ranging from 2.75–3.44 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Dy atoms. In the second Br site, Br is bonded to four equivalent Dy atoms to form distorted BrDy4 trigonal pyramids that share corners with eight equivalent BrLiDy3 tetrahedra, edges with two equivalent BrLiDy3 tetrahedra, and edges with two equivalent BrDy4 trigonal pyramids. In the third Br site, Br is bonded to one Li and three equivalent Dy atoms to form distorted BrLiDy3 tetrahedra that share corners with three equivalent BrLiDy3 tetrahedra, corners with four equivalent BrDy4 trigonal pyramids, edges with two equivalent BrLiDy3 tetrahedra, and an edgeedge with one BrDy4 trigonal pyramid.
DOI: 10.17188/1203832
title: Materials Data on NaScCl4 by Materials Project

description: NaScCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent ScCl6 octahedra, and an edgeedge with one ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Na–Cl bond distances ranging from 2.84–2.94 Å. Sc3+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1203834
title: Materials Data on CuMo3I7 by Materials Project

description: Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the fifth I1- site, I1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mo2+ and one Cu1+ atom. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms.
DOI: 10.17188/1203835
title: Materials Data on PI2 by Materials Project

description: PI2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one diphosphorus tetraiodide molecule. P is bonded in a 3-coordinate geometry to one P and two equivalent I atoms. The P–P bond length is 2.25 Å. Both P–I bond lengths are 2.49 Å. I is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1203837
title: Materials Data on Bi3BrO4 by Materials Project

description: Bi3O4Br crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. There are one shorter (3.38 Å) and one longer (3.47 Å) Bi–Br bond lengths. 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 2.25–2.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. Br1- is bonded in a 8-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1203839
title: Materials Data on Yb(Mo3S4)2 by Materials Project

description: YbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.07 Å) Yb–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1203840
title: Materials Data on CuSe3I by Materials Project

description: CuISe3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CuISe3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to two Se and two equivalent I1- atoms to form edge-sharing CuSe2I2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.42 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.68 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted square co-planar geometry to two equivalent Se and two equivalent I1- atoms. Both Se–Se bond lengths are 2.40 Å. Both Se–I bond lengths are 3.63 Å. In the second Se site, Se is bonded in a distorted single-bond geometry to one Cu1+ atom. In the third Se site, Se is bonded in a distorted single-bond geometry to one Cu1+ and two equivalent Se atoms. I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and two equivalent Se atoms.
DOI: 10.17188/1203841
title: Materials Data on Sc4BCl6 by Materials Project

description: Sc4BCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.
DOI: 10.17188/1203842
title: Materials Data on SmCl2 by Materials Project

description: SmCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.82–2.89 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Sm2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm2+ atoms.
DOI: 10.17188/1203843
title: Materials Data on Na3TlO2 by Materials Project

description: Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form ONa5Tl octahedra that share corners with eight ONa5Tl octahedra and edges with two equivalent ONa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ONa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1203844
title: Materials Data on Ga4GeO8 by Materials Project

description: Ga4GeO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.11 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.86 Å) and four longer (1.98 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Ge4+ atom.
DOI: 10.17188/1203845
title: Materials Data on Rb2IN3 by Materials Project

description: Rb2N3I crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to four equivalent N+0.33- and four equivalent I1- atoms. All Rb–N bond lengths are 3.17 Å. All Rb–I bond lengths are 3.86 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one N+0.33- atom. I1- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1203846
title: Materials Data on Ba2Cu5F14 by Materials Project

description: Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Cu–F bond distances ranging from 1.93–2.56 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Cu–F bond distances ranging from 1.90–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+ and three Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing FBa2Cu2 trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu2+ atoms.
DOI: 10.17188/1203847
title: Materials Data on Rb3Mo2Cl9 by Materials Project

description: Rb3Mo2Cl9 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 six equivalent MoCl6 octahedra. There are six shorter (3.57 Å) and six longer (3.67 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 MoCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Rb–Cl bond distances ranging from 3.50–3.91 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1203848
title: Materials Data on Rb3Mo2Br9 by Materials Project

description: Rb3Mo2Br9 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 Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with six equivalent MoBr6 octahedra. There are six shorter (3.75 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form distorted RbBr12 cuboctahedra that share corners with nine RbBr12 cuboctahedra, corners with three equivalent MoBr6 octahedra, faces with seven RbBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Rb–Br bond distances ranging from 3.64–4.17 Å. Mo3+ is bonded to six Br1- atoms to form MoBr6 octahedra that share corners with three equivalent RbBr12 cuboctahedra, faces with seven RbBr12 cuboctahedra, and a faceface with one MoBr6 octahedra. There are three shorter (2.58 Å) and three longer (2.63 Å) Mo–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Mo3+ atoms.
DOI: 10.17188/1203849
title: Materials Data on Tl3PdCl5 by Materials Project

description: PdTl3Cl5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.32–2.34 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.03–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.24–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.14–3.77 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Pd2+ and four Tl1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and five Tl1+ atoms.
DOI: 10.17188/1203850
title: Materials Data on NaGa3Te5 by Materials Project

description: NaGa3Te5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six NaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Na–Te bond distances ranging from 3.26–3.39 Å. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra and corners with twelve GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. All Na–Te bond lengths are 3.36 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–77°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing TeNa2Ga2 tetrahedra. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms.
DOI: 10.17188/1203851
title: Materials Data on LiBeN by Materials Project

description: LiBeN crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. There are a spread of Li–N bond distances ranging from 2.09–2.24 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are a spread of Be–N bond distances ranging from 1.62–1.68 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Be2+ atoms.
DOI: 10.17188/1203947
title: Materials Data on TaCl4 by Materials Project

description: TaCl4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two TaCl4 ribbons oriented in the (0, 1, 0) direction. Ta4+ is bonded to six Cl1- atoms to form edge-sharing TaCl6 octahedra. There are a spread of Ta–Cl bond distances ranging from 2.31–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ta4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta4+ atoms.