cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664045
title: Materials Data on Mg3(Al9V)2 by Materials Project

description: Mg3(VAl9)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.16 Å. All Mg–Al bond lengths are 3.14 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.25 Å. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8V cuboctahedra, and faces with six equivalent AlMg3Al8V cuboctahedra. There are six shorter (2.59 Å) and six longer (2.80 Å) V–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one V, and eight Al atoms to form AlMg3Al8V cuboctahedra that share corners with fifteen equivalent AlMg3Al8V cuboctahedra, edges with two equivalent AlMg3Al8V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.83 Å.
DOI: 10.17188/1664046
title: Materials Data on CaSn2O5 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: 10.17188/1664047
title: Materials Data on Eu5As3 by Materials Project

description: Eu5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing EuAs6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Eu–As bond lengths are 3.24 Å. In the second Eu site, Eu is bonded in a 3-coordinate geometry to five equivalent As atoms. There are a spread of Eu–As bond distances ranging from 3.04–3.64 Å. As is bonded in a 9-coordinate geometry to nine Eu atoms.
DOI: 10.17188/1664048
title: Materials Data on TaTiZn(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: 10.17188/1664049
title: Materials Data on ThCuN2 by Materials Project

description: ThCuN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Th–N bond lengths are 2.60 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.99 Å. N3- is bonded to four equivalent Th4+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing NTh4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1664050
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten equivalent Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve equivalent MgCa5Mg7 cuboctahedra, edges with eight equivalent MgCa5Mg7 cuboctahedra, edges with ten equivalent CaCa2Mg10 cuboctahedra, faces with four equivalent CaCa2Mg10 cuboctahedra, and faces with sixteen equivalent MgCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.41 Å. There are a spread of Ca–Mg bond distances ranging from 3.36–3.53 Å. Mg is bonded to five equivalent Ca and seven equivalent Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa2Mg10 cuboctahedra, edges with fourteen equivalent MgCa5Mg7 cuboctahedra, faces with eight equivalent CaCa2Mg10 cuboctahedra, and faces with twelve equivalent MgCa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.47 Å.
DOI: 10.17188/1664051
title: Materials Data on CrO 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: 10.17188/1664052
title: Materials Data on Ba4Sm3Cl16 by Materials Project

description: Ba4Sm3Cl16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.56 Å. Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.
DOI: 10.17188/1664053
title: Materials Data on Yb2Fe14B by Materials Project

description: Yb2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Yb–Fe bond distances ranging from 3.00–3.25 Å. In the second Yb site, Yb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Yb–Fe bond distances ranging from 3.02–3.35 Å. The Yb–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to two Yb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded to four Yb and eight Fe atoms to form FeYb4Fe8 cuboctahedra that share corners with twelve FeYb4Fe8 cuboctahedra and faces with four equivalent FeYb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Yb, four Fe, and two equivalent B atoms. There are two shorter (2.46 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Yb and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Yb, seven Fe, and one B atom. The Fe–Fe bond length is 2.57 Å. The Fe–B bond length is 2.05 Å. In the sixth Fe site, Fe is bonded to three Yb and nine Fe atoms to form distorted FeYb3Fe9 cuboctahedra that share corners with eight FeYb4Fe8 cuboctahedra, an edgeedge with one FeYb3Fe9 cuboctahedra, and faces with four FeYb4Fe8 cuboctahedra. The Fe–Fe bond length is 2.38 Å. B is bonded in a 6-coordinate geometry to one Yb and six Fe atoms.
DOI: 10.17188/1664054
title: Materials Data on SrLiTi4CrO11 by Materials Project

description: LiSrTi4CrO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.18 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with two equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr3+ atom to form distorted corner-sharing OLiTi2Cr tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Ti4+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.
DOI: 10.17188/1664055
title: Materials Data on BiSbPt by Materials Project

description: PtBiSb is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Sb1- atoms to form PtBi3Sb3 octahedra that share corners with twelve equivalent PtBi3Sb3 octahedra, corners with three equivalent BiSbPt3 trigonal pyramids, and corners with three equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.84 Å. All Pt–Sb bond lengths are 2.72 Å. Bi3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted BiSbPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent BiSbPt3 trigonal pyramids, and corners with nine equivalent SbBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Sb bond length is 2.94 Å. Sb1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted SbBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Sb3 octahedra, corners with six equivalent SbBiPt3 trigonal pyramids, and corners with nine equivalent BiSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1664056
title: Materials Data on NaIO4 by Materials Project

description: NaIO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one NaIO4 sheet oriented in the (0, 0, 1) direction. Na is bonded to seven O atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.31–2.76 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one I atom to form a mixture of distorted edge and corner-sharing ONa3I trigonal pyramids. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1664057
title: Materials Data on Sr6N by Materials Project

description: (Sr)2Sr4N crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four strontium molecules and two Sr4N clusters. In each Sr4N cluster, Sr is bonded in a single-bond geometry to one N atom. The Sr–N bond length is 2.46 Å. N is bonded in a square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1664058
title: Materials Data on Sr3Mn2O12 by Materials Project

description: Sr3Mn2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.59 Å. Mn is bonded in an octahedral geometry to six equivalent O atoms. All Mn–O bond lengths are 1.81 Å. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one Mn atom.
DOI: 10.17188/1664059
title: Materials Data on Li2(BH)7 by Materials Project

description: (Li(BH)3)2BH crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two boranediylradical molecules and two Li(BH)3 ribbons oriented in the (1, 0, 0) direction. In each Li(BH)3 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1+ atoms. There are two shorter (2.00 Å) and two longer (2.29 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1+ atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Li–H bond lengths. There are three inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the second B+1.29- site, B+1.29- is bonded in a single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the third B+1.29- site, B+1.29- is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Li1+ and one B+1.29- atom. In the second H1+ site, H1+ is bonded in a 3-coordinate geometry to two Li1+ and one B+1.29- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B+1.29- atom.
DOI: 10.17188/1664060
title: Materials Data on MnH12C2NCl3O2 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: 10.17188/1664061
title: Materials Data on Sc6Ga16Rh7 by Materials Project

description: Sc6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Rh and eight Ga atoms. All Sc–Rh bond lengths are 3.16 Å. There are four shorter (2.89 Å) and four longer (3.01 Å) Sc–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RhSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.73 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Rh atoms.
DOI: 10.17188/1664062
title: Materials Data on Na3AlN2 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: 10.17188/1664063
title: Materials Data on FeNi3 by Materials Project

description: Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe3Ni9 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ni bond lengths are 2.49 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve NiFe3Ni9 cuboctahedra. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with eighteen NiFe3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe3Ni9 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. There are six shorter (2.50 Å) and three longer (2.51 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six equivalent FeFe6Ni6 cuboctahedra, corners with sixteen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with eighteen NiFe3Ni9 cuboctahedra, and faces with thirty-four NiFe3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. In the fifth Ni site, Ni is bonded to three equivalent Fe and nine Ni atoms to form NiFe3Ni9 cuboctahedra that share corners with seventeen NiFe3Ni9 cuboctahedra, edges with six equivalent FeFe6Ni6 cuboctahedra, edges with sixteen NiFe3Ni9 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiNi16 cuboctahedra. All Ni–Fe bond lengths are 2.49 Å. All Ni–Ni bond lengths are 2.50 Å.
DOI: 10.17188/1664064
title: Materials Data on LaFeSi2 by Materials Project

description: LaFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.20 Å) La–Fe bond lengths. There are a spread of La–Si bond distances ranging from 3.14–3.24 Å. Fe is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Si atoms. There are two shorter (2.27 Å) and two longer (2.32 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three Si atoms. Both Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1664065
title: Materials Data on Er16In4Ir4O by Materials Project

description: Er16Ir4In4O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Er–Ir bond lengths are 2.82 Å. All Er–In bond lengths are 3.42 Å. In the second Er site, Er is bonded in a single-bond geometry to two equivalent In and one O atom. Both Er–In bond lengths are 3.19 Å. The Er–O bond length is 2.49 Å. In the third Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 2.78 Å. Both Er–In bond lengths are 3.43 Å. Ir is bonded in a 6-coordinate geometry to six Er atoms. In is bonded to nine Er and three equivalent In atoms to form distorted InEr9In3 cuboctahedra that share corners with three equivalent InEr9In3 cuboctahedra, faces with three equivalent InEr9In3 cuboctahedra, and a faceface with one OEr6 octahedra. All In–In bond lengths are 3.19 Å. O is bonded to six equivalent Er atoms to form OEr6 octahedra that share faces with four equivalent InEr9In3 cuboctahedra.
DOI: 10.17188/1664066
title: Materials Data on NpCd by Materials Project

description: NpCd is Copper-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Np is bonded to six equivalent Np and six equivalent Cd atoms to form NpNp6Cd6 cuboctahedra that share corners with eighteen equivalent NpNp6Cd6 cuboctahedra, edges with six equivalent NpNp6Cd6 cuboctahedra, edges with twelve equivalent CdNp6Cd6 cuboctahedra, faces with eight equivalent NpNp6Cd6 cuboctahedra, and faces with twelve equivalent CdNp6Cd6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Np–Np bond lengths. All Np–Cd bond lengths are 3.35 Å. Cd is bonded to six equivalent Np and six equivalent Cd atoms to form CdNp6Cd6 cuboctahedra that share corners with eighteen equivalent CdNp6Cd6 cuboctahedra, edges with six equivalent CdNp6Cd6 cuboctahedra, edges with twelve equivalent NpNp6Cd6 cuboctahedra, faces with eight equivalent CdNp6Cd6 cuboctahedra, and faces with twelve equivalent NpNp6Cd6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Cd–Cd bond lengths.