cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678415
title: Materials Data on Y(Ga5Mo)8 by Materials Project

description: Y(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Y–Mo bond lengths are 3.15 Å. All Y–Ga bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Y and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.66 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.74 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Y, two Mo, and five Ga atoms.
DOI: 10.17188/1678417
title: Materials Data on Li2In2GeSe6 by Materials Project

description: Li2In2GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with two equivalent LiSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.70–2.87 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Li–Se bond distances ranging from 2.69–2.73 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with four InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1678418
title: Materials Data on BaThN2 by Materials Project

description: BaThN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N3- atoms to form distorted BaN6 pentagonal pyramids that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Ba–N bond lengths are 2.94 Å. Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with six equivalent BaN6 pentagonal pyramids, edges with six equivalent ThN6 octahedra, and edges with six equivalent BaN6 pentagonal pyramids. All Th–N bond lengths are 2.51 Å. N3- is bonded to three equivalent Ba2+ and three equivalent Th4+ atoms to form a mixture of corner, edge, and face-sharing NBa3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.
DOI: 10.17188/1678420
title: Materials Data on Rb4Ge(PS3)4 by Materials Project

description: Rb4Ge(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.99 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.17 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (1.98 Å) and one longer (2.20 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Rb1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ge2+, and one P+4.50+ atom.
DOI: 10.17188/1678421
title: Materials Data on LiV2CrO6 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: 10.17188/1678422
title: Materials Data on ScInPd2 by Materials Project

description: ScPd2In is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.84 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent In atoms. All Pd–In bond lengths are 2.89 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1678423
title: Materials Data on CrPHO5 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: 10.17188/1678424
title: Materials Data on Mn3O5F 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: 10.17188/1678425
title: Materials Data on Sr3MnF12 by Materials Project

description: Sr3MnF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight F atoms. There are four shorter (2.48 Å) and four longer (2.74 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.44–2.70 Å. Mn is bonded in a square co-planar geometry to four equivalent F atoms. All Mn–F bond lengths are 1.84 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Sr atoms. In the second F site, F is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third F site, F is bonded in a distorted single-bond geometry to one Sr and one Mn atom.
DOI: 10.17188/1678426
title: Materials Data on Na3TlO6 by Materials Project

description: NaNa2TlO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2TlO4 sheet oriented in the (0, 0, 1) direction. In the Na2TlO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.14 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Tl–O bond lengths are 2.08 Å. O is bonded in a linear geometry to one Na and one Tl atom.
DOI: 10.17188/1678427
title: Materials Data on ZrNbB2 by Materials Project

description: ZrNbB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Zr–B bond distances ranging from 2.52–2.70 Å. Nb2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.42–2.88 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Zr4+, three equivalent Nb2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr4+, four equivalent Nb2+, and two equivalent B3- atoms.
DOI: 10.17188/1678428
title: Materials Data on Li10Co(SiO5)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: 10.17188/1678431
title: Materials Data on ScSe2 by Materials Project

description: ScSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Sc–Se bond distances ranging from 2.80–2.93 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeSc5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1678432
title: Materials Data on ZnGaCu3Se4 by Materials Project

description: Cu3ZnGaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.50 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.51 Å. Se2- is bonded in a distorted pentagonal planar geometry to three equivalent Cu1+, one Zn2+, and one Ga3+ atom.
DOI: 10.17188/1678433
title: Materials Data on Li14Be6(BO3)9 by Materials Project

description: Li14Be6(BO3)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent BeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three equivalent O atoms. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six equivalent O atoms. All Li–O bond lengths are 2.26 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Be–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O sites. In the first O site, O is bonded to two Li, one Be, and one B atom to form a mixture of distorted corner and edge-sharing OLi2BeB tetrahedra. In the second O site, O is bonded to two equivalent Li, one Be, and one B atom to form distorted corner-sharing OLi2BeB tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one Be, and one B atom. In the fourth O site, O is bonded to two Li, one Be, and one B atom to form a mixture of distorted corner and edge-sharing OLi2BeB tetrahedra. In the fifth O site, O is bonded to three Li and one B atom to form corner-sharing OLi3B tetrahedra.
DOI: 10.17188/1678434
title: Materials Data on CeTh3 by Materials Project

description: Th3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ce atoms to form ThCe4Th8 cuboctahedra that share corners with twelve equivalent ThCe4Th8 cuboctahedra, edges with eight equivalent CeTh12 cuboctahedra, edges with sixteen equivalent ThCe4Th8 cuboctahedra, faces with four equivalent CeTh12 cuboctahedra, and faces with fourteen equivalent ThCe4Th8 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Ce bond lengths are 3.53 Å. Ce is bonded to twelve equivalent Th atoms to form CeTh12 cuboctahedra that share corners with twelve equivalent CeTh12 cuboctahedra, edges with twenty-four equivalent ThCe4Th8 cuboctahedra, faces with six equivalent CeTh12 cuboctahedra, and faces with twelve equivalent ThCe4Th8 cuboctahedra.
DOI: 10.17188/1678435
title: Materials Data on Na2LuCuCl6 by Materials Project

description: Na2LuCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Na–Cl bond lengths are 3.59 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Lu3+, and one Cu1+ atom.
DOI: 10.17188/1678437
title: Materials Data on ErCuO3 by Materials Project

description: ErCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Er–O bond lengths are 2.66 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1678439
title: Materials Data on UAlCo by Materials Project

description: UCoAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Al atoms. There are two shorter (2.73 Å) and four longer (3.10 Å) U–Co bond lengths. There are four shorter (3.07 Å) and two longer (3.09 Å) U–Al bond lengths. Co is bonded to six equivalent U, two equivalent Co, and four equivalent Al atoms to form distorted CoU6Al4Co2 cuboctahedra that share corners with eight equivalent AlU6Al2Co4 cuboctahedra, corners with ten equivalent CoU6Al4Co2 cuboctahedra, edges with six equivalent CoU6Al4Co2 cuboctahedra, faces with six equivalent CoU6Al4Co2 cuboctahedra, and faces with twelve equivalent AlU6Al2Co4 cuboctahedra. Both Co–Co bond lengths are 2.71 Å. All Co–Al bond lengths are 2.55 Å. Al is bonded to six equivalent U, four equivalent Co, and two equivalent Al atoms to form distorted AlU6Al2Co4 cuboctahedra that share corners with eight equivalent CoU6Al4Co2 cuboctahedra, corners with ten equivalent AlU6Al2Co4 cuboctahedra, edges with six equivalent AlU6Al2Co4 cuboctahedra, faces with six equivalent AlU6Al2Co4 cuboctahedra, and faces with twelve equivalent CoU6Al4Co2 cuboctahedra. Both Al–Al bond lengths are 2.57 Å.
DOI: 10.17188/1678440
title: Materials Data on KLiTm2(MoO4)4 by Materials Project

description: KLiTm2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.19 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tm3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tm3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1678441
title: Materials Data on Tb4HfAl15 by Materials Project

description: Tb4HfAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with six equivalent AlTb2Hf2Al8 cuboctahedra, corners with nine TbAl12 cuboctahedra, a faceface with one HfAl12 cuboctahedra, and faces with six TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.02–3.06 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with twelve TbAl12 cuboctahedra, edges with six equivalent AlTb2Hf2Al8 cuboctahedra, faces with three equivalent TbAl12 cuboctahedra, faces with three equivalent HfAl12 cuboctahedra, and faces with three equivalent AlTb2Hf2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.97–3.03 Å. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with six equivalent HfAl12 cuboctahedra, edges with six equivalent AlTb2Hf2Al8 cuboctahedra, faces with six equivalent AlTb2Hf2Al8 cuboctahedra, and faces with eight TbAl12 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.03 Å) Hf–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tb, two equivalent Hf, and eight Al atoms to form distorted AlTb2Hf2Al8 cuboctahedra that share corners with four equivalent TbAl12 cuboctahedra, corners with six equivalent AlTb2Hf2Al8 cuboctahedra, edges with two equivalent HfAl12 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent AlTb2Hf2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent HfAl12 cuboctahedra, and faces with four equivalent AlTb2Hf2Al8 cuboctahedra. There are four shorter (2.86 Å) and four longer (3.03 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four Tb and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to three Tb, one Hf, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1678442
title: Materials Data on Li3Ti2Co3O10 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