cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691387
title: Materials Data on Rb8Hf(MoO4)6 by Materials Project

description: Rb8Hf(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.37 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.17188/1691388
title: Materials Data on Lu5Mg24 by Materials Project

description: Mg24Lu5 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Lu atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.36 Å. There are one shorter (3.19 Å) and one longer (3.70 Å) Mg–Lu bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Lu atoms. There are one shorter (2.83 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Lu bond distances ranging from 3.40–3.62 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Lu atoms. All Lu–Lu bond lengths are 3.54 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to fifteen Mg and one Lu atom.
DOI: 10.17188/1691389
title: Materials Data on CuPb4(SO7)2 by Materials Project

description: CuPb4(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.85 Å) Cu–O bond length. There are two inequivalent Pb+3.50+ sites. In the first Pb+3.50+ site, Pb+3.50+ is bonded to five O2- atoms to form PbO5 square pyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.14–2.30 Å. In the second Pb+3.50+ site, Pb+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Pb+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+3.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb+3.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1691390
title: Materials Data on Na3NO2 by Materials Project

description: (Na3O2)2N2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonia molecules and one Na3O2 framework. In the Na3O2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Na–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ atoms. In the second O2- site, O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1691392
title: Materials Data on K2La2Sb2S9 by Materials Project

description: K2La2Sb2S9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.22–3.34 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.05 Å. Sb5+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, two equivalent La3+, and one Sb5+ atom to form distorted SK2La2Sb square pyramids that share edges with two equivalent SK2Sb4 octahedra and edges with two equivalent SK2La2Sb square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, one Sb5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to two equivalent K1+ and four equivalent Sb5+ atoms to form SK2Sb4 octahedra that share edges with two equivalent SK2Sb4 octahedra and edges with four equivalent SK2La2Sb square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1691393
title: Materials Data on Al2(ZnS2)3 by Materials Project

description: Al2(ZnS2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.28–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.31 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.31 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra.
DOI: 10.17188/1691394
title: Materials Data on Ba4Lu6O13 by Materials Project

description: Ba4Lu6O13 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.17 Å. There are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five O2- atoms to form distorted LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with four LuO5 trigonal bipyramids, and edges with three equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Lu–O bond distances ranging from 2.08–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with two LuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Lu–O bond distances ranging from 2.13–2.42 Å. In the third Lu3+ site, Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share a cornercorner with one LuO6 octahedra, corners with six LuO5 trigonal bipyramids, and an edgeedge with one LuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Lu–O bond distances ranging from 2.08–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form distorted edge-sharing OLu4 trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Lu3+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three equivalent Lu3+ atoms to form distorted OBaLu3 tetrahedra that share corners with four OBa4Lu2 octahedra, corners with four equivalent OBaLu3 tetrahedra, and an edgeedge with one OBaLu3 tetrahedra. The corner-sharing octahedra tilt angles range from 26–70°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Lu3+ atoms to form distorted OBa4Lu2 octahedra that share corners with two equivalent OBa4Lu2 octahedra, corners with two equivalent OBaLu3 tetrahedra, edges with two equivalent OBa4Lu2 octahedra, and faces with four OBa4Lu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°.
DOI: 10.17188/1691395
title: Materials Data on B3Os2 by Materials Project

description: Os2B3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Os+1.50- is bonded in a 7-coordinate geometry to seven B1+ atoms. There are four shorter (2.21 Å) and three longer (2.22 Å) Os–B bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Os+1.50- atoms. In the second B1+ site, B1+ is bonded to six equivalent Os+1.50- atoms to form distorted edge-sharing BOs6 pentagonal pyramids.
DOI: 10.17188/1691397
title: Materials Data on Zr3AgHg3F20 by Materials Project

description: Zr3AgHg3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent ZrF7 pentagonal bipyramids, corners with four equivalent HgF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, and an edgeedge with one HgF7 pentagonal bipyramid. There are a spread of Zr–F bond distances ranging from 2.02–2.15 Å. Ag2+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, edges with three equivalent ZrF7 pentagonal bipyramids, and edges with three equivalent HgF7 pentagonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.17–2.79 Å. Hg2+ is bonded to seven F1- atoms to form HgF7 pentagonal bipyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one AgF8 hexagonal bipyramid, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent HgF7 pentagonal bipyramids. There are a spread of Hg–F bond distances ranging from 2.30–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Zr4+, one Ag2+, and one Hg2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and two equivalent Hg2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Ag2+, and one Hg2+ atom.
DOI: 10.17188/1691398
title: Materials Data on Rb2Mo by Materials Project

description: Rb2Mo crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Rb2Mo sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one Mo atom. The Rb–Mo bond length is 4.11 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to three equivalent Mo atoms. There are two shorter (3.87 Å) and one longer (4.16 Å) Rb–Mo bond lengths. Mo is bonded in a 5-coordinate geometry to four Rb and one Mo atom. The Mo–Mo bond length is 2.00 Å.
DOI: 10.17188/1691399
title: Materials Data on HoRe2 by Materials Project

description: HoRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Ho–Re bond distances ranging from 3.15–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Ho and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Ho and six Re atoms to form a mixture of edge, face, and corner-sharing ReHo6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.80 Å) Re–Re bond lengths.
DOI: 10.17188/1691400
title: Materials Data on Na2TlHg by Materials Project

description: Na2HgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2HgTl ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to one Hg and one Tl atom. The Na–Hg bond length is 3.18 Å. The Na–Tl bond length is 3.19 Å. Hg is bonded in a linear geometry to two equivalent Na atoms. Tl is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1691401
title: Materials Data on Ca4RhN4 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: 10.17188/1691402
title: Materials Data on La23Cd4Rh7 by Materials Project

description: La23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.70 Å) and one longer (3.76 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) La–Rh bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.70 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.62 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.98 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.91 Å) and two longer (3.66 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.46 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.93 Å. All La–Cd bond lengths are 3.65 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.
DOI: 10.17188/1691403
title: Materials Data on SrZnO3 by Materials Project

description: SrZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Sr–O bond lengths are 2.81 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.99 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Zn atoms.
DOI: 10.17188/1691404
title: Materials Data on Sm2IrAu by Materials Project

description: Sm2IrAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Au atoms. All Sm–Ir bond lengths are 3.11 Å. All Sm–Au bond lengths are 3.11 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1691405
title: Materials Data on Fe5(OF4)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: 10.17188/1691406
title: Materials Data on Ba2CaN2 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: 10.17188/1691407
title: Materials Data on In9Cu11 by Materials Project

description: Cu11In9 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.60 Å) and two longer (2.83 Å) Cu–Cu bond lengths. There are four shorter (2.70 Å) and two longer (2.74 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are four shorter (2.68 Å) and two longer (2.82 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are one shorter (2.75 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.62–2.97 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are one shorter (2.48 Å) and three longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.69–2.94 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five In atoms. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.74 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.72–2.89 Å. In the seventh Cu site, Cu is bonded to six Cu and six In atoms to form face-sharing CuIn6Cu6 cuboctahedra. There are two shorter (2.96 Å) and four longer (3.01 Å) Cu–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to eight Cu and two equivalent In atoms. Both In–In bond lengths are 3.14 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Cu and two equivalent In atoms. In the third In site, In is bonded in a 7-coordinate geometry to eight Cu atoms. In the fourth In site, In is bonded in a 9-coordinate geometry to nine Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to six Cu atoms.
DOI: 10.17188/1691408
title: Materials Data on Li3Cr(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