cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701103
title: Materials Data on Gd2Fe5Si8 by Materials Project

description: Gd2Fe5Si8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are three shorter (2.91 Å) and three longer (2.97 Å) Gd–Si bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to seven Si2- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to seven Si2- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.29–2.43 Å. In the third Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are two shorter (2.34 Å) and six longer (2.40 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 7-coordinate geometry to seven Fe2+ atoms. In the second Si2- site, Si2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the third Si2- site, Si2- is bonded in a 7-coordinate geometry to three equivalent Gd3+ and four Fe2+ atoms. In the fourth Si2- site, Si2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1701104
title: Materials Data on NaAgS2O3 by Materials Project

description: NaAgS2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Ag1+ is bonded in a 3-coordinate geometry to two equivalent S2+ and one O2- atom. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–S bond lengths. The Ag–O bond length is 2.81 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in an L-shaped geometry to two equivalent Ag1+ atoms. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ag1+, and one S2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S2+ atom.
DOI: 10.17188/1701105
title: Materials Data on U2Co(AsO10)2 by Materials Project

description: (U2CoAs2O17)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules; two water water molecules; and one U2CoAs2O17 sheet oriented in the (0, 1, 1) direction. In the U2CoAs2O17 sheet, there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–O bond distances ranging from 1.86–2.21 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.28 Å. Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Co–O bond distances ranging from 1.70–1.98 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There is three shorter (1.71 Å) and one longer (1.72 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the tenth O site, O is bonded in a linear geometry to one U and one Co atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Co atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Co atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Co atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Co atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1701107
title: Materials Data on CoRu by Materials Project

description: RuCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Co atoms to form distorted RuCo6Ru6 cuboctahedra that share corners with eighteen equivalent RuCo6Ru6 cuboctahedra, edges with six equivalent RuCo6Ru6 cuboctahedra, edges with twelve equivalent CoCo6Ru6 cuboctahedra, faces with eight equivalent RuCo6Ru6 cuboctahedra, and faces with twelve equivalent CoCo6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.65 Å. All Ru–Co bond lengths are 2.56 Å. Co is bonded to six equivalent Ru and six equivalent Co atoms to form distorted CoCo6Ru6 cuboctahedra that share corners with eighteen equivalent CoCo6Ru6 cuboctahedra, edges with six equivalent CoCo6Ru6 cuboctahedra, edges with twelve equivalent RuCo6Ru6 cuboctahedra, faces with eight equivalent CoCo6Ru6 cuboctahedra, and faces with twelve equivalent RuCo6Ru6 cuboctahedra. All Co–Co bond lengths are 2.65 Å.
DOI: 10.17188/1701109
title: Materials Data on Mn3(OF2)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: 10.17188/1701110
title: Materials Data on Li4Mn3Co2Te3O16 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: 10.17188/1701111
title: Materials Data on Hf2VSi2 by Materials Project

description: Hf2VSi2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Hf2VSi2 sheet oriented in the (0, 0, 1) direction. Hf is bonded in a distorted single-bond geometry to one Si atom. The Hf–Si bond length is 2.61 Å. V is bonded to four equivalent V and two equivalent Si atoms to form a mixture of distorted edge and corner-sharing VV4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–V bond lengths are 2.75 Å. Both V–Si bond lengths are 2.45 Å. Si is bonded in a distorted linear geometry to one Hf and one V atom.
DOI: 10.17188/1701112
title: Materials Data on K(WO3)9 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: 10.17188/1701113
title: Materials Data on Na4FeO5 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: 10.17188/1701114
title: Materials Data on V4HgO10 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: 10.17188/1701116
title: Materials Data on SiSn3 by Materials Project

description: Sn3Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Sn and three equivalent Si atoms. There are a spread of Sn–Sn bond distances ranging from 3.15–3.42 Å. There are a spread of Sn–Si bond distances ranging from 3.02–3.18 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent Sn and two equivalent Si atoms. Both Sn–Si bond lengths are 3.28 Å. Si is bonded in a 6-coordinate geometry to eight Sn atoms.
DOI: 10.17188/1701117
title: Materials Data on Li3Cr5O8 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: 10.17188/1701118
title: Materials Data on Sr3Eu by Materials Project

description: Sr3Eu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with twelve equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.23 Å) Sr–Sr bond lengths. All Sr–Eu bond lengths are 4.22 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Eu atoms to form SrSr8Eu4 cuboctahedra that share corners with four equivalent SrSr8Eu4 cuboctahedra, corners with eight equivalent EuSr12 cuboctahedra, edges with twenty-four SrSr8Eu4 cuboctahedra, faces with six equivalent EuSr12 cuboctahedra, and faces with twelve SrSr8Eu4 cuboctahedra. All Sr–Eu bond lengths are 4.23 Å. Eu is bonded to twelve Sr atoms to form EuSr12 cuboctahedra that share corners with four equivalent EuSr12 cuboctahedra, corners with eight equivalent SrSr8Eu4 cuboctahedra, edges with eight equivalent EuSr12 cuboctahedra, edges with sixteen equivalent SrSr8Eu4 cuboctahedra, faces with four equivalent EuSr12 cuboctahedra, and faces with fourteen SrSr8Eu4 cuboctahedra.
DOI: 10.17188/1701119
title: Materials Data on Ta5Al3 by Materials Project

description: Ta5Al3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Al atoms. Both Ta–Ta bond lengths are 2.62 Å. All Ta–Al bond lengths are 2.71 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Ta–Al bond distances ranging from 2.75–2.95 Å. Al is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1701121
title: Materials Data on PmLuZn2 by Materials Project

description: LuPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Lu–Zn bond lengths are 3.11 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Pm atoms.
DOI: 10.17188/1701122
title: Materials Data on PuPbAu2 by Materials Project

description: PuAu2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Au and six equivalent Pb atoms. All Pu–Au bond lengths are 3.10 Å. All Pu–Pb bond lengths are 3.58 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Pb atoms. All Au–Pb bond lengths are 3.10 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Au atoms.
DOI: 10.17188/1701123
title: Materials Data on Li6V2O5F2 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: 10.17188/1701124
title: Materials Data on Li2V(SiO3)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: 10.17188/1701125
title: Materials Data on PRuSe by Materials Project

description: RuPSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent Se2- atoms to form RuP3Se3 octahedra that share corners with eight equivalent RuP3Se3 octahedra, corners with three equivalent PRu3Se tetrahedra, corners with three equivalent SePRu3 tetrahedra, and edges with two equivalent RuP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ru–P bond lengths. There are one shorter (2.45 Å) and two longer (2.46 Å) Ru–Se bond lengths. P3- is bonded to three equivalent Ru5+ and one Se2- atom to form distorted PRu3Se tetrahedra that share corners with three equivalent RuP3Se3 octahedra, corners with four equivalent PRu3Se tetrahedra, corners with nine equivalent SePRu3 tetrahedra, and an edgeedge with one PRu3Se tetrahedra. The corner-sharing octahedra tilt angles range from 65–71°. The P–Se bond length is 2.42 Å. Se2- is bonded to three equivalent Ru5+ and one P3- atom to form SePRu3 tetrahedra that share corners with three equivalent RuP3Se3 octahedra, corners with four equivalent SePRu3 tetrahedra, corners with nine equivalent PRu3Se tetrahedra, and an edgeedge with one SePRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.
DOI: 10.17188/1701126
title: Materials Data on B10Pb4O21 by Materials Project

description: (B5(PbO5)2)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two water molecules and one B5(PbO5)2 framework. In the B5(PbO5)2 framework, there are five inequivalent B3+ sites. In the first 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 1.35–1.39 Å. 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 1.35–1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.99 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom.
DOI: 10.17188/1701127
title: Materials Data on Na2ZnSb2 by Materials Project

description: Na2ZnSb2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2ZnSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.99 Å. Zn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Zn–Sb bond lengths are 2.51 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Zn2+ atom.
DOI: 10.17188/1701128
title: Materials Data on ErCuTe2 by Materials Project

description: ErCuTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded to six equivalent Te2- atoms to form ErTe6 octahedra that share corners with twelve equivalent CuTe6 octahedra, edges with six equivalent ErTe6 octahedra, and faces with two equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Er–Te bond lengths are 3.05 Å. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with twelve equivalent ErTe6 octahedra, edges with six equivalent CuTe6 octahedra, and faces with two equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–Te bond lengths are 2.86 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Er3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1701129
title: Materials Data on Mn3Ga by Materials Project

description: Mn3Ga is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with twelve equivalent GaMn6Ga6 cuboctahedra, edges with eighteen MnMn12 cuboctahedra, faces with two equivalent GaMn6Ga6 cuboctahedra, and faces with eighteen MnMn12 cuboctahedra. There are six shorter (2.46 Å) and six longer (2.60 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to nine Mn and three equivalent Ga atoms to form MnMn9Ga3 cuboctahedra that share corners with eighteen equivalent MnMn9Ga3 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve MnMn12 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded to six equivalent Mn and six equivalent Ga atoms to form GaMn6Ga6 cuboctahedra that share corners with six equivalent GaMn6Ga6 cuboctahedra, corners with twelve equivalent MnMn12 cuboctahedra, edges with six equivalent GaMn6Ga6 cuboctahedra, edges with twelve equivalent MnMn9Ga3 cuboctahedra, faces with six equivalent GaMn6Ga6 cuboctahedra, and faces with fourteen MnMn12 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å.
DOI: 10.17188/1701130
title: Materials Data on ErAgS2 by Materials Project

description: ErAgS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent ErS6 octahedra, and edges with six equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Er–S bond lengths are 2.73 Å. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with six equivalent ErS6 octahedra, and edges with six equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–S bond lengths are 2.82 Å. S2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SEr3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1701131
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted face-sharing CaS6 pentagonal pyramids. There are two shorter (2.88 Å) and four longer (2.96 Å) Ca–S bond lengths. Sn4+ is bonded in a 5-coordinate geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Sn4+, and two equivalent S2- atoms. Both S–S bond lengths are 2.47 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn4+, and one S2- atom.
DOI: 10.17188/1701132
title: Materials Data on LiZn(Fe5O8)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: 10.17188/1701133
title: Materials Data on Ca2TlIn by Materials Project

description: Ca2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2TlIn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Tl and one In atom. The Ca–Tl bond length is 3.19 Å. The Ca–In bond length is 3.17 Å. Tl is bonded in a linear geometry to two equivalent Ca atoms. In is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1701134
title: Materials Data on GdErZn2 by Materials Project

description: ErGdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.09 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.09 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Gd atoms.