cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689453
title: Materials Data on TiTc2Ge by Materials Project

description: TiTc2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTc2Ge ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.17 Å. Tc3- is bonded in a linear geometry to one Ti2+ and one Ge4+ atom. The Tc–Ge bond length is 2.40 Å. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1689454
title: Materials Data on AlSiTc2 by Materials Project

description: Tc2SiAl is Zincblende, Sphalerite structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two aluminum molecules and two Tc2Si clusters. In each Tc2Si cluster, Tc+0.50+ is bonded in a single-bond geometry to one Si4- atom. The Tc–Si bond length is 2.28 Å. Si4- is bonded in a linear geometry to two equivalent Tc+0.50+ atoms.
DOI: 10.17188/1689455
title: Materials Data on FeCu(RhSe2)4 by Materials Project

description: FeCu(RhSe2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–Se bond lengths are 2.40 Å. Rh3+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent CuSe4 tetrahedra, and edges with six equivalent RhSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.53 Å) Rh–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Rh3+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SeCuRh3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Fe3+ and three equivalent Rh3+ atoms to form distorted SeFeRh3 trigonal pyramids that share corners with twelve SeCuRh3 trigonal pyramids and edges with three equivalent SeFeRh3 trigonal pyramids.
DOI: 10.17188/1689456
title: Materials Data on Li(CeGe)4 by Materials Project

description: Ce4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.76–3.26 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.06–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.95–3.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ce, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ce, and one Ge atom.
DOI: 10.17188/1689457
title: Materials Data on KNaMg2F6 by Materials Project

description: KNaMg2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All K–F bond lengths are 2.83 Å. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. All Na–F bond lengths are 2.83 Å. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Mg2+ atoms.
DOI: 10.17188/1689459
title: Materials Data on BaBr3 by Materials Project

description: BaBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Br atoms to form a mixture of corner and face-sharing BaBr12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.68 Å) Ba–Br bond lengths. Br is bonded in a see-saw-like geometry to four equivalent Ba atoms.
DOI: 10.17188/1689460
title: Materials Data on Ti2Fe4O9 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: 10.17188/1689461
title: Materials Data on VF5 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: 10.17188/1689462
title: Materials Data on In2P3H3O10 by Materials Project

description: In2P3H3O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PHO3 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.27 Å. In the second In1+ site, In1+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five PHO3 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. The P–H bond length is 1.40 Å. There is two shorter (1.53 Å) and one longer (1.58 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one In1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In1+ and one P5+ atom.
DOI: 10.17188/1689463
title: Materials Data on YCo9Si4 by Materials Project

description: YCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.22 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.30 Å. There are two shorter (2.47 Å) and two longer (2.53 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CoSi4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Y3+ and nine Co+1.44+ atoms.
DOI: 10.17188/1689464
title: Materials Data on LiMn2P2(O4F)2 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: 10.17188/1689465
title: Materials Data on Li3(CoO2)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: 10.17188/1689466
title: Materials Data on Mn(NiN)2 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: 10.17188/1689467
title: Materials Data on Li3MnFe2(BO3)3 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: 10.17188/1689468
title: Materials Data on La2FeP2O by Materials Project

description: La2FeP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2FeP2O ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The La–P bond length is 2.92 Å. The La–O bond length is 2.11 Å. Fe2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Fe–P bond lengths are 2.28 Å. P3- is bonded in a linear geometry to one La3+ and one Fe2+ atom. O2- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1689469
title: Materials Data on BaHfMg6 by Materials Project

description: BaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Hf atoms to form BaHf2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaHf2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent HfBa2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.44 Å. Both Ba–Hf bond lengths are 3.40 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–Hf bond lengths are 3.22 Å. In the second Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaHf2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaHf2Mg10 cuboctahedra, edges with four equivalent MgHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent HfBa2Mg10 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.53 Å. There are one shorter (3.15 Å) and one longer (3.58 Å) Mg–Hf bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfBa2Mg10 cuboctahedra, corners with six equivalent MgHf2Mg10 cuboctahedra, edges with two equivalent HfBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, faces with four MgBa2Mg10 cuboctahedra, and faces with six equivalent BaHf2Mg10 cuboctahedra. Both Mg–Hf bond lengths are 3.37 Å. Hf is bonded to two equivalent Ba and ten Mg atoms to form distorted HfBa2Mg10 cuboctahedra that share corners with four equivalent MgHf2Mg10 cuboctahedra, corners with six equivalent HfBa2Mg10 cuboctahedra, edges with two equivalent MgHf2Mg10 cuboctahedra, edges with four equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent BaHf2Mg10 cuboctahedra, faces with two equivalent HfBa2Mg10 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra.
DOI: 10.17188/1689470
title: Materials Data on HRu(NCl2)2 by Materials Project

description: (Ru2N3H2Cl8)2N2 is Zincblende, Sphalerite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ammonia molecules and two Ru2N3H2Cl8 clusters. In each Ru2N3H2Cl8 cluster, Ru3+ is bonded to one N, one H1+, and four Cl1- atoms to form distorted corner-sharing RuHNCl4 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–N bond length is 1.82 Å. The Ru–H bond length is 1.74 Å. All Ru–Cl bond lengths are 2.30 Å. There are two inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.04 Å. In the second N site, N is bonded in a linear geometry to two equivalent Ru3+ atoms. H1+ is bonded in a single-bond geometry to one Ru3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru3+ and one N atom.
DOI: 10.17188/1689471
title: Materials Data on K2SnOF6 by Materials Project

description: K2SnOF6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.81–3.11 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 3.06 Å. There are two shorter (2.67 Å) and four longer (2.72 Å) K–F bond lengths. Sn is bonded in an octahedral geometry to six F atoms. There are two shorter (2.00 Å) and four longer (2.01 Å) Sn–F bond lengths. O is bonded in a water-like geometry to two equivalent K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.
DOI: 10.17188/1689472
title: Materials Data on SrLa2(CoO3)3 by Materials Project

description: SrLa2(CoO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.73 Å) and six longer (2.80 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.73 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.93 Å) and three longer (1.94 Å) Co–O bond length. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 1.93 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Co+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three equivalent La3+, and two Co+3.33+ atoms.
DOI: 10.17188/1689473
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1689474
title: Materials Data on Li2Fe(Si2O5)3 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: 10.17188/1689475
title: Materials Data on Zn3Cr2(SiO4)3 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: 10.17188/1689476
title: Materials Data on Y6MnBi2 by Materials Project

description: Y6MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing YMn2Bi2 tetrahedra. Both Y–Mn bond lengths are 2.91 Å. Both Y–Bi bond lengths are 3.27 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Y–Mn bond length is 3.30 Å. All Y–Bi bond lengths are 3.34 Å. Mn is bonded in a 9-coordinate geometry to nine Y atoms. Bi is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1689478
title: Materials Data on KRbAu2 by Materials Project

description: RbKAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbKAu2 ribbons oriented in the (1, 0, 0) direction. Rb1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both Rb–Au bond lengths are 3.22 Å. K1+ is bonded in a linear geometry to two equivalent Au1- atoms. Both K–Au bond lengths are 3.08 Å. Au1- is bonded in a linear geometry to one Rb1+ and one K1+ atom.
DOI: 10.17188/1689479
title: Materials Data on Na3MoF6 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: 10.17188/1689480
title: Materials Data on La8Mn7O24 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: 10.17188/1689481
title: Materials Data on LiMo2P3O11 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: 10.17188/1689483
title: Materials Data on Rb6U2(Cu4S5)3 by Materials Project

description: Rb6U2(Cu4S5)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.64 Å. U6+ is bonded in an octahedral geometry to six equivalent S2- atoms. All U–S bond lengths are 2.62 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.24 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U6+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1689484
title: Materials Data on Li3InCl6 by Materials Project

description: Li3InCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one LiInCl6 framework. In the LiInCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.50 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.52 Å. Cl1- is bonded in a linear geometry to one Li1+ and one In3+ atom.