cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711006
title: Materials Data on Ba3Pr(BO2)9 by Materials Project

description: Ba3Pr(BO2)9 crystallizes in the hexagonal P6_3/m 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 2.76–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pr–O bond lengths are 2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1711007
title: Materials Data on La2MgAl by Materials Project

description: MgLa2Al is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent La atoms. All Mg–La bond lengths are 3.44 Å. La is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All La–Al bond lengths are 3.29 Å. Al is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1711008
title: Materials Data on Na6(WO3)7 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: 10.17188/1711009
title: Materials Data on Ti11O14 by Materials Project

description: Ti11O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 2.09–2.12 Å. In the second Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the third Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.03–2.14 Å. In the fourth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.07 Å) and two longer (2.15 Å) Ti–O bond lengths. In the fifth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.07 Å) and two longer (2.11 Å) Ti–O bond lengths. In the sixth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.
DOI: 10.17188/1711010
title: Materials Data on BaPm by Materials Project

description: BaPm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Pm atoms to form BaBa6Pm6 cuboctahedra that share corners with eighteen equivalent BaBa6Pm6 cuboctahedra, edges with six equivalent BaBa6Pm6 cuboctahedra, edges with twelve equivalent PmBa6Pm6 cuboctahedra, faces with eight equivalent BaBa6Pm6 cuboctahedra, and faces with twelve equivalent PmBa6Pm6 cuboctahedra. All Ba–Ba bond lengths are 3.97 Å. All Ba–Pm bond lengths are 3.99 Å. Pm is bonded to six equivalent Ba and six equivalent Pm atoms to form PmBa6Pm6 cuboctahedra that share corners with eighteen equivalent PmBa6Pm6 cuboctahedra, edges with six equivalent PmBa6Pm6 cuboctahedra, edges with twelve equivalent BaBa6Pm6 cuboctahedra, faces with eight equivalent PmBa6Pm6 cuboctahedra, and faces with twelve equivalent BaBa6Pm6 cuboctahedra. All Pm–Pm bond lengths are 3.97 Å.
DOI: 10.17188/1711012
title: Materials Data on Ba4Mg(BiO4)3 by Materials Project

description: Ba4Mg(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.05 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.18 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Mg, and one Bi atom. In the second O site, O is bonded to four equivalent Ba and two equivalent Bi atoms to form a mixture of distorted corner and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1711013
title: Materials Data on Cs2RbNbF6 by Materials Project

description: Cs2RbNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent NbF6 octahedra. All Cs–F bond lengths are 3.41 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.69 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Nb3+ atom.
DOI: 10.5281/zenodo.4472862
title: Lithospheric architecture of the Paranapanema Block and adjacent nuclei using multiple-frequency P-wave seismic tomography

description: We provide: the tomographic model for dephts 68 to 768 km as text files, where the first column is the longitude, the second is the latitude and the third if the velocity perturbation; the proposed limits for the Paranapanema Block, Luiz Alves Craton and Rio Apa Craton as a csv file (Figure 12 of the paper), where the first column is the name of the feature, the second is the longitude and the third is the latitude; and the abstract for the paper "Lithospheric architecture of the Paranapanema Block and adjacent nuclei using multiple-frequency P-wave seismic tomography".
description: CNPq research fellowship grants 30.7151/2018-2 (M.P. Rocha), 30.1284/2017-2 (M. Assumpção) and 301065/2016-0 (R. Fuck); CAPES finance code 001 (G. M. P. C. Affonso).
DOI: 10.17188/1711015
title: Materials Data on Fe2(PO4)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: 10.5281/zenodo.4472861
title: Lithospheric architecture of the Paranapanema Block and adjacent nuclei using multiple-frequency P-wave seismic tomography

description: We provide: the tomographic model for dephts 68 to 768 km as text files, where the first column is the longitude, the second is the latitude and the third if the velocity perturbation; the proposed limits for the Paranapanema Block, Luiz Alves Craton and Rio Apa Craton as a csv file (Figure 12 of the paper), where the first column is the name of the feature, the second is the longitude and the third is the latitude; and the abstract for the paper "Lithospheric architecture of the Paranapanema Block and adjacent nuclei using multiple-frequency P-wave seismic tomography".
description: CNPq research fellowship grants 30.7151/2018-2 (M.P. Rocha), 30.1284/2017-2 (M. Assumpção) and 301065/2016-0 (R. Fuck); CAPES finance code 001 (G. M. P. C. Affonso).
DOI: 10.17188/1711016
title: Materials Data on Ti3O 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: 10.17188/1711017
title: Materials Data on Li2CdRh by Materials Project

description: Li2RhCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2RhCd ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Rh and one Cd atom. The Li–Rh bond length is 2.39 Å. The Li–Cd bond length is 3.00 Å. Rh is bonded in a linear geometry to two equivalent Li atoms. Cd is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1711018
title: Materials Data on CaFe3P3O13 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: 10.17188/1711019
title: Materials Data on Li2SnBi by Materials Project

description: Li2SnBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2SnBi ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Sn and one Bi atom. The Li–Sn bond length is 2.80 Å. The Li–Bi bond length is 2.79 Å. Sn is bonded in a linear geometry to two equivalent Li atoms. Bi is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1711021
title: Materials Data on Sm3TaO7 by Materials Project

description: Sm3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.69 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sm–O bond distances ranging from 2.27–2.56 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent SmO7 pentagonal bipyramids, and edges with four equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1711022
title: Materials Data on Ca4CrN4 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: 10.17188/1711023
title: Materials Data on Na2S3N by Materials Project

description: (Na2S3)2N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2S3 framework. In the Na2S3 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent S+1.67- atoms. All Na–S bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded to six S+1.67- atoms to form NaS6 octahedra that share corners with four equivalent SNa4S trigonal bipyramids. There are four shorter (2.93 Å) and two longer (2.95 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S+1.67- atoms. There are a spread of Na–S bond distances ranging from 2.87–2.94 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent S+1.67- atoms. Both S–S bond lengths are 2.07 Å. In the second S+1.67- site, S+1.67- is bonded to four Na1+ and one S+1.67- atom to form distorted SNa4S trigonal bipyramids that share a cornercorner with one NaS6 octahedra, corners with eight equivalent SNa4S trigonal bipyramids, an edgeedge with one SNa4S trigonal bipyramid, and a faceface with one SNa4S trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1711025
title: Materials Data on Mn3Co3(TeO8)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: 10.17188/1711026
title: Materials Data on MgCo2Ge by Materials Project

description: MgCo2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgCo2Ge ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.70 Å. Co is bonded in a linear geometry to one Mg and one Ge atom. The Co–Ge bond length is 2.21 Å. Ge is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1711027
title: Materials Data on Np2Cr3(NO4)4 by Materials Project

description: Np2Cr3O16(N2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Np2Cr3O16 sheet oriented in the (0, 1, 1) direction. In the Np2Cr3O16 sheet, there are two inequivalent Np+6.50+ sites. In the first Np+6.50+ site, Np+6.50+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra, an edgeedge with one NpO7 pentagonal bipyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.45 Å. In the second Np+6.50+ site, Np+6.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np+6.50+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.50+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Np+6.50+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.50+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np+6.50+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.
DOI: 10.17188/1711029
title: Materials Data on PmHoAl2 by Materials Project

description: HoPmAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ho–Al bond lengths are 3.15 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pm–Al bond lengths are 3.15 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pm atoms.
DOI: 10.17188/1711030
title: Materials Data on Lu(Al5Re)2 by Materials Project

description: LuRe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.39 Å) and two longer (3.51 Å) Lu–Re bond lengths. There are a spread of Lu–Al bond distances ranging from 3.04–3.50 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Lu–Al bond distances ranging from 3.04–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and four Al atoms. There are two shorter (2.72 Å) and two longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.04 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.11 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.03 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.97 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. There are two shorter (2.75 Å) and two longer (3.06 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two equivalent Re, and nine Al atoms. There are two shorter (2.68 Å) and two longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 2-coordinate geometry to two Lu, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.71 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Lu, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Lu, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Lu, two Re, and four Al atoms.
DOI: 10.17188/1711031
title: Materials Data on Al5(CoO4)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: 10.17188/1711033
title: Materials Data on CeSi3Ir by Materials Project

description: CeIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.37 Å) Ce–Ir bond lengths. There are eight shorter (3.10 Å) and four longer (3.39 Å) Ce–Si bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ir, and two equivalent Si atoms.