cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752662
title: Materials Data on Tb3Eu by Materials Project

description: Tb3Eu crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Eu atoms to form TbTb8Eu4 cuboctahedra that share corners with twelve equivalent TbTb8Eu4 cuboctahedra, edges with eight equivalent EuTb12 cuboctahedra, edges with sixteen TbTb8Eu4 cuboctahedra, faces with four equivalent EuTb12 cuboctahedra, and faces with fourteen TbTb8Eu4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.61 Å) Tb–Tb bond lengths. All Tb–Eu bond lengths are 3.61 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Eu atoms to form TbTb8Eu4 cuboctahedra that share corners with four equivalent TbTb8Eu4 cuboctahedra, corners with eight equivalent EuTb12 cuboctahedra, edges with twenty-four TbTb8Eu4 cuboctahedra, faces with six equivalent EuTb12 cuboctahedra, and faces with twelve TbTb8Eu4 cuboctahedra. All Tb–Eu bond lengths are 3.60 Å. Eu is bonded to twelve Tb atoms to form EuTb12 cuboctahedra that share corners with four equivalent EuTb12 cuboctahedra, corners with eight equivalent TbTb8Eu4 cuboctahedra, edges with eight equivalent EuTb12 cuboctahedra, edges with sixteen equivalent TbTb8Eu4 cuboctahedra, faces with four equivalent EuTb12 cuboctahedra, and faces with fourteen TbTb8Eu4 cuboctahedra.
DOI: 10.17188/1752663
title: Materials Data on K2Re3Se4O7 by Materials Project

description: K2Re3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one Se2- and four O2- atoms. The K–Se bond length is 3.51 Å. There are a spread of K–O bond distances ranging from 2.64–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to four Se2- and two O2- atoms. There are a spread of Re–Se bond distances ranging from 2.70–2.76 Å. There is one shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are one shorter (2.48 Å) and three longer (2.49 Å) Re–Se bond lengths. The Re–O bond length is 1.70 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.48–2.52 Å. The Re–O bond length is 1.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, three Re+6.67+, and two O2- atoms. There are one shorter (3.00 Å) and one longer (3.36 Å) Se–O bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+6.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 3.05–3.62 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.01 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Re+6.67+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+6.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two Se2- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and two O2- atoms. There is one shorter (1.35 Å) and one longer (1.40 Å) O–O bond length. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Se2-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom.
DOI: 10.17188/1752665
title: Materials Data on Y4Ge(O4F)2 by Materials Project

description: Y4Ge(O4F)2 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Y–O bond distances ranging from 2.32–2.47 Å. The Y–F bond length is 2.30 Å. In the second Y site, Y is bonded to six O and one F atom to form distorted YO6F pentagonal bipyramids that share corners with two equivalent YO5F2 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. The Y–F bond length is 2.31 Å. In the third Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to five O and two F atoms to form distorted YO5F2 pentagonal bipyramids that share corners with two equivalent YO6F pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO6F pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.41 Å. There are one shorter (2.29 Å) and one longer (2.39 Å) Y–F bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO6F pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.83 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the sixth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted edge and corner-sharing OY3Ge tetrahedra. In the seventh O site, O is bonded to four Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Y atoms.
DOI: 10.17188/1752666
title: Materials Data on K3CoPCO7 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: 10.17188/1752667
title: Materials Data on TaTiMo2 by Materials Project

description: TiTaMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTaMo2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Mo atoms. Both Ti–Mo bond lengths are 2.25 Å. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.33 Å. Mo is bonded in a linear geometry to one Ti and one Ta atom.
DOI: 10.17188/1752668
title: Materials Data on FeO2 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: 10.17188/1752669
title: Materials Data on YFeCu by Materials Project

description: YFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (3.04 Å) and two longer (3.06 Å) Y–Fe bond lengths. There are four shorter (2.99 Å) and two longer (3.13 Å) Y–Cu bond lengths. Fe is bonded to six equivalent Y, two equivalent Fe, and four equivalent Cu atoms to form FeY6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuY6Fe4Cu2 cuboctahedra, corners with ten equivalent FeY6Fe2Cu4 cuboctahedra, edges with six equivalent FeY6Fe2Cu4 cuboctahedra, faces with six equivalent FeY6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuY6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. All Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Y, four equivalent Fe, and two equivalent Cu atoms to form CuY6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeY6Fe2Cu4 cuboctahedra, corners with ten equivalent CuY6Fe4Cu2 cuboctahedra, edges with six equivalent CuY6Fe4Cu2 cuboctahedra, faces with six equivalent CuY6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeY6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.59 Å.
DOI: 10.17188/1752670
title: Materials Data on Al2TcNi 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: 10.17188/1752673
title: Materials Data on MnH11C5NO6 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: 10.17188/1752674
title: Materials Data on LiIn2Cu by Materials Project

description: LiCuIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCuIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.78 Å. Cu is bonded in a linear geometry to two equivalent In atoms. Both Cu–In bond lengths are 2.53 Å. In is bonded in a linear geometry to one Li and one Cu atom.
DOI: 10.17188/1752675
title: Materials Data on Ba2HfUO6 by Materials Project

description: Ba2UHfO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent HfO6 octahedra. All Ba–O bond lengths are 3.06 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.23 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Hf4+ atom.
DOI: 10.17188/1752677
title: Materials Data on Sr2CaN2 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: 10.17188/1752678
title: Materials Data on VOF2 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: 10.17188/1752679
title: Materials Data on CrGaFeSe4 by Materials Project

description: CrFeGaSe4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CrFeGaSe4 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent FeSe4 tetrahedra, corners with three equivalent GaSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.58 Å. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra and corners with six equivalent FeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are three shorter (2.41 Å) and one longer (2.46 Å) Fe–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra and corners with six equivalent GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.42 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Fe2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form distorted SeCr3Fe trigonal pyramids that share corners with nine SeCr3Fe trigonal pyramids and edges with three equivalent SeCr3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga trigonal pyramids.
DOI: 10.17188/1752680
title: Materials Data on BaGdFeCuO5 by Materials Project

description: BaGdFeCuO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent FeO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one FeO5 trigonal bipyramid. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Fe2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Cu2+ atom.
DOI: 10.17188/1752681
title: Materials Data on Sm3CuSe6 by Materials Project

description: Sm3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.18 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+ and one Cu3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.
DOI: 10.17188/1752683
title: Materials Data on Ba2Sm(CuO2)4 by Materials Project

description: Ba2Sm(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms.
DOI: 10.17188/1752684
title: Materials Data on KAs by Materials Project

description: AsK crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one AsK sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of K–As bond distances ranging from 3.39–3.48 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As1- atoms. There are four shorter (3.39 Å) and two longer (3.47 Å) K–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent As1- atoms. Both As–As bond lengths are 2.57 Å. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six equivalent K1+ and two equivalent As1- atoms. Both As–As bond lengths are 2.57 Å.
DOI: 10.17188/1752685
title: Materials Data on BaCoAs2O7 by Materials Project

description: BaCoAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.25 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Co2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom.
DOI: 10.17188/1752686
title: Materials Data on LiFe6Ge5 by Materials Project

description: LiFe6Ge5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to six Fe and eight Ge atoms. There are a spread of Li–Fe bond distances ranging from 3.06–3.10 Å. There are a spread of Li–Ge bond distances ranging from 2.53–2.92 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Li, four Fe, and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ge bond distances ranging from 2.46–2.61 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.49–2.53 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.48–2.53 Å. In the fourth Fe site, Fe is bonded to two equivalent Li, four equivalent Fe, and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeLi2Fe4Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.46–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li and nine Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.