cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727687
title: Materials Data on NaTl3 by Materials Project

description: NaTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Tl atoms to form NaTl12 cuboctahedra that share corners with four equivalent NaTl12 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with sixteen equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with eight equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.49 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Na and eight Tl atoms to form distorted TlNa4Tl8 cuboctahedra that share corners with twelve equivalent TlNa4Tl8 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with eight equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with ten equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.49 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Tl atoms.
DOI: 10.17188/1727688
title: Materials Data on Zn4In2O7 by Materials Project

description: Zn4In2O7 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent InO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.07 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.25 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are three shorter (1.98 Å) and two longer (2.22 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent In3+ atoms.
DOI: 10.17188/1727689
title: Materials Data on ErAu3 by Materials Project

description: Au3Er is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded to twelve Au1- atoms to form a mixture of corner, edge, and face-sharing ErAu12 cuboctahedra. There are a spread of Er–Au bond distances ranging from 2.99–3.09 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Er3+ atoms. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Er3+ atoms.
DOI: 10.17188/1727690
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.27 Å. Sn is bonded in a 12-coordinate geometry to eight equivalent Zr atoms.
DOI: 10.17188/1727691
title: Materials Data on Mn3Nb8FeO24 by Materials Project

description: Nb8Mn3FeO24 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn2+, and one Fe2+ atom.
DOI: 10.17188/1727692
title: Materials Data on Gd2Fe17H3 by Materials Project

description: Gd2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (2.98 Å) and three longer (3.28 Å) Gd–Fe bond lengths. All Gd–H bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent HGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent HGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–H bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.64 Å. The Fe–H bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. H is bonded to two equivalent Gd and four Fe atoms to form HGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent HGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1727693
title: Materials Data on Ti2VHO6 by Materials Project

description: Ti2VHO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.97–2.15 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, two equivalent V3+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one V3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ti4+ and one V3+ atom.
DOI: 10.17188/1727694
title: Materials Data on Li2Fe(PO4)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: 10.17188/1727695
title: Materials Data on Li2AlFeO4 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: 10.17188/1727696
title: Materials Data on NdBeCu4 by Materials Project

description: BeNdCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Cu atoms. All Be–Nd bond lengths are 2.98 Å. All Be–Cu bond lengths are 2.41 Å. Nd is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.98 Å) and twelve longer (3.22 Å) Nd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Nd and six equivalent Cu atoms to form distorted CuNd3Cu6 cuboctahedra that share corners with eighteen CuNd3Cu6 cuboctahedra, edges with twelve equivalent CuNd4Be2Cu6 cuboctahedra, and faces with eight CuNd3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Nd, and six Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuNd4Be2Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.66 Å) Cu–Cu bond lengths.
DOI: 10.17188/1727697
title: Materials Data on Cs2Te4O9 by Materials Project

description: Cs2Te4O9 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.26 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.33 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.87–2.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and two equivalent Te4+ atoms.
DOI: 10.17188/1727698
title: Materials Data on Na3(CoO2)5 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: 10.17188/1727699
title: Materials Data on LiVPO5 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: 10.17188/1727700
title: Materials Data on Li2Cr(SiO3)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: 10.17188/1727701
title: Materials Data on MgCd2 by Materials Project

description: MgCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdCd12 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve equivalent MgMg9Cd3 cuboctahedra, faces with eight CdCd12 cuboctahedra, and faces with twelve equivalent MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.26 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdCd12 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, a faceface with one MgMg9Cd3 cuboctahedra, and faces with nineteen CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.12–3.25 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven equivalent MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the third Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, a faceface with one MgMg9Cd3 cuboctahedra, and faces with nineteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Cd–Cd bond lengths.
DOI: 10.17188/1727702
title: Materials Data on Hf2Al3Ag by Materials Project

description: Hf2AgAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Ag, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Ag bond lengths are 3.13 Å. There are six shorter (3.10 Å) and three longer (3.12 Å) Hf–Al bond lengths. Ag is bonded to six equivalent Hf and six equivalent Al atoms to form AgHf6Al6 cuboctahedra that share corners with six equivalent AgHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Ag2 cuboctahedra, edges with six equivalent AgHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Ag2 cuboctahedra. All Ag–Al bond lengths are 2.64 Å. Al is bonded to six equivalent Hf, two equivalent Ag, and four equivalent Al atoms to form AlHf6Al4Ag2 cuboctahedra that share corners with four equivalent AgHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Ag2 cuboctahedra, edges with six equivalent AlHf6Al4Ag2 cuboctahedra, faces with six equivalent AgHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Ag2 cuboctahedra. All Al–Al bond lengths are 2.67 Å.
DOI: 10.17188/1727703
title: Materials Data on TbSiRh 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: 10.17188/1727704
title: Materials Data on LiPr2Rh by Materials Project

description: LiPr2Rh 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 eight equivalent Pr atoms. All Li–Pr bond lengths are 3.15 Å. Pr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Rh atoms. All Pr–Rh bond lengths are 3.15 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1727705
title: Materials Data on Y by Materials Project

description: Y is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. There are six shorter (3.56 Å) and six longer (3.59 Å) Y–Y bond lengths. In the second Y site, Y is bonded to twelve Y atoms to form a mixture of face, edge, and corner-sharing YY12 cuboctahedra. All Y–Y bond lengths are 3.59 Å.
DOI: 10.17188/1727706
title: Materials Data on Li2TlCd by Materials Project

description: Li2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CdTl ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Cd and one Tl atom. The Li–Cd bond length is 2.89 Å. The Li–Tl bond length is 2.86 Å. Cd is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1727707
title: Materials Data on Dy5BiPd2 by Materials Project

description: Dy5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted DyBi2Pd4 octahedra that share corners with six equivalent DyBi2Pd4 octahedra, corners with sixteen equivalent DyBi2Pd3 trigonal bipyramids, and faces with eight equivalent DyBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Pd bond lengths are 3.04 Å. Both Dy–Bi bond lengths are 3.42 Å. In the second Dy site, Dy is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted DyBi2Pd3 trigonal bipyramids that share corners with four equivalent DyBi2Pd4 octahedra, corners with twelve equivalent DyBi2Pd3 trigonal bipyramids, edges with seven equivalent DyBi2Pd3 trigonal bipyramids, faces with two equivalent DyBi2Pd4 octahedra, and a faceface with one DyBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (2.98 Å) and one longer (3.00 Å) Dy–Pd bond lengths. Both Dy–Bi bond lengths are 3.33 Å. Pd is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1727709
title: Materials Data on Sr3WO6 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: 10.17188/1727710
title: Materials Data on Li2Ti3Ni(PO4)6 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: 10.17188/1727711
title: Materials Data on Li6FeN4 by Materials Project

description: Li6FeN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N2- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent FeN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.25 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N2- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent FeN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one FeN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. Fe2+ is bonded to four equivalent N2- atoms to form FeN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Fe–N bond lengths are 1.77 Å. N2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom.