cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740748
title: Materials Data on Ir3Pb by Materials Project

description: Ir3Pb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with twelve equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen IrIr8Pb4 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.91 Å) Ir–Ir bond lengths. All Ir–Pb bond lengths are 2.84 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Pb atoms to form IrIr8Pb4 cuboctahedra that share corners with four equivalent IrIr8Pb4 cuboctahedra, corners with eight equivalent PbIr12 cuboctahedra, edges with twenty-four IrIr8Pb4 cuboctahedra, faces with six equivalent PbIr12 cuboctahedra, and faces with twelve IrIr8Pb4 cuboctahedra. All Ir–Pb bond lengths are 2.91 Å. Pb is bonded to twelve Ir atoms to form PbIr12 cuboctahedra that share corners with four equivalent PbIr12 cuboctahedra, corners with eight equivalent IrIr8Pb4 cuboctahedra, edges with eight equivalent PbIr12 cuboctahedra, edges with sixteen equivalent IrIr8Pb4 cuboctahedra, faces with four equivalent PbIr12 cuboctahedra, and faces with fourteen IrIr8Pb4 cuboctahedra.
DOI: 10.17188/1740749
title: Materials Data on Ce2WO6 by Materials Project

description: Ce2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.53 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.62 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.75 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six OCe4 tetrahedra and edges with four OCe3W tetrahedra. In the fifth O2- site, O2- is bonded to three Ce3+ and one W6+ atom to form a mixture of edge and corner-sharing OCe3W tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one W6+ atom.
DOI: 10.17188/1740750
title: Materials Data on LuNiO3 by Materials Project

description: LuNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.99–2.04 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ni–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two Ni3+ atoms to form distorted corner-sharing OLu2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms.
DOI: 10.17188/1740751
title: Materials Data on Rh6C19NO15 by Materials Project

description: (Rh)6C5NO(CO)14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules, twenty-four rhodium molecules, and four C5NO clusters. In each C5NO cluster, there are five inequivalent C+0.63+ sites. In the first C+0.63+ site, C+0.63+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the second C+0.63+ site, C+0.63+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the third C+0.63+ site, C+0.63+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fourth C+0.63+ site, C+0.63+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.66 Å. In the fifth C+0.63+ site, C+0.63+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.67 Å. N3- is bonded in a 5-coordinate geometry to four C+0.63+ and one O2- atom. The N–O bond length is 3.08 Å. O2- is bonded in a single-bond geometry to one C+0.63+ and one N3- atom.
DOI: 10.17188/1740752
title: Materials Data on ScS2NO8 by Materials Project

description: (Sc(SO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Sc(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SO4)2 sheet, Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.
DOI: 10.17188/1740753
title: Materials Data on ZnS 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: 10.17188/1740754
title: Materials Data on HoAl3(BO3)4 by Materials Project

description: HoAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.33 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 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 two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1740756
title: Materials Data on YHfMg6 by Materials Project

description: Mg6YHf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Y bond lengths are 3.13 Å. Both Mg–Hf bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four Mg, two equivalent Y, and two equivalent Hf atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.23 Å. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Hf bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.50 Å. Both Mg–Hf bond lengths are 3.42 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Hf atoms to form a mixture of face and corner-sharing MgY2Hf2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.51 Å. Both Mg–Hf bond lengths are 3.42 Å. Y is bonded in a 12-coordinate geometry to twelve Mg atoms. Hf is bonded in a 8-coordinate geometry to twelve Mg atoms.
DOI: 10.17188/1740757
title: Materials Data on Dy2InNi2 by Materials Project

description: Dy2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Dy–Ni bond lengths. All Dy–In bond lengths are 3.28 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Dy, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–In bond lengths are 2.94 Å. In is bonded to eight equivalent Dy and four equivalent Ni atoms to form a mixture of face and corner-sharing InDy8Ni4 cuboctahedra.
DOI: 10.17188/1740758
title: Materials Data on Rb3YBr6 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: 10.17188/1740759
title: Materials Data on K2LiSbBr6 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: 10.17188/1740760
title: Materials Data on Bi6O5F8 by Materials Project

description: Bi6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.36 Å. There are a spread of Bi–F bond distances ranging from 2.60–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.63 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.19–2.65 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. There are a spread of Bi–F bond distances ranging from 2.24–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.31 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.35–2.91 Å. In the sixth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1740761
title: Materials Data on Pu2TeO2 by Materials Project

description: Pu2O2Te crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent O2- atoms. All Pu–Te bond lengths are 3.44 Å. All Pu–O bond lengths are 2.30 Å. Te2- is bonded in a distorted body-centered cubic geometry to eight equivalent Pu3+ atoms. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of corner and edge-sharing OPu4 tetrahedra.
DOI: 10.17188/1740763
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.61 Å. S2- is bonded in a 5-coordinate geometry to six equivalent Pb2+ atoms.
DOI: 10.17188/1740764
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.05–3.33 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.06–3.29 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1740765
title: Materials Data on K2Mn2Be3F12 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: 10.17188/1740767
title: Materials Data on RbSm(SO6)2 by Materials Project

description: RbSm(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 Å. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.66 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Sm and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Sm and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Sm atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Sm, and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Sm and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Sm, and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the twelfth O site, O is bonded in a water-like geometry to one Sm and one O atom.
DOI: 10.17188/1740768
title: Materials Data on CeCu(WO4)2 by Materials Project

description: CeCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.30 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one W6+ atom. In the sixth O2- site, O2- is bonded to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two W6+ atoms.
DOI: 10.17188/1740769
title: Materials Data on Si2SeN2 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: 10.17188/1740770
title: Materials Data on Cs2NaScI6 by Materials Project

description: Cs2NaScI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent ScI6 octahedra. All Cs–I bond lengths are 4.30 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.18 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sc3+ atom.
DOI: 10.17188/1740771
title: Materials Data on Ba2InHg by Materials Project

description: Ba2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Ba–Hg bond lengths are 3.69 Å. All Ba–In bond lengths are 3.69 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1740772
title: Materials Data on UMn3 by Materials Project

description: UMn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to twelve Mn atoms to form UMn12 cuboctahedra that share corners with four equivalent UMn12 cuboctahedra, corners with eight equivalent MnU4Mn8 cuboctahedra, edges with eight equivalent UMn12 cuboctahedra, edges with sixteen equivalent MnU4Mn8 cuboctahedra, faces with four equivalent UMn12 cuboctahedra, and faces with fourteen MnU4Mn8 cuboctahedra. There are eight shorter (2.67 Å) and four longer (2.69 Å) U–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent U and eight equivalent Mn atoms to form MnU4Mn8 cuboctahedra that share corners with four equivalent MnU4Mn8 cuboctahedra, corners with eight equivalent UMn12 cuboctahedra, edges with twenty-four MnU4Mn8 cuboctahedra, faces with six equivalent UMn12 cuboctahedra, and faces with twelve MnU4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.67 Å. In the second Mn site, Mn is bonded to four equivalent U and eight Mn atoms to form MnU4Mn8 cuboctahedra that share corners with twelve equivalent MnU4Mn8 cuboctahedra, edges with eight equivalent UMn12 cuboctahedra, edges with sixteen MnU4Mn8 cuboctahedra, faces with four equivalent UMn12 cuboctahedra, and faces with fourteen MnU4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.69 Å.
DOI: 10.17188/1740773
title: Materials Data on Li2CeIn by Materials Project

description: Li2CeIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent In atoms. All Li–Ce bond lengths are 3.06 Å. All Li–In bond lengths are 3.06 Å. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent In atoms. All Ce–In bond lengths are 3.54 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Ce atoms.