cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723644
title: Materials Data on WI3 by Materials Project

description: WI3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.82 Å) W–I bond lengths. In the second W3+ site, W3+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.96 Å. In the third W3+ site, W3+ is bonded to five I1- atoms to form a mixture of corner and edge-sharing WI5 square pyramids. There are four shorter (2.79 Å) and one longer (2.96 Å) W–I bond lengths. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the third I1- site, I1- is bonded in a 10-coordinate geometry to two W3+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one W3+ and one I1- atom. The I–I bond length is 3.58 Å. In the fifth I1- site, I1- is bonded in a 8-coordinate geometry to two W3+ atoms. In the sixth I1- site, I1- is bonded in a bent 120 degrees geometry to two W3+ atoms. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two W3+ atoms. In the eighth I1- site, I1- is bonded in a 12-coordinate geometry to two W3+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to two I1- atoms. The I–I bond length is 2.79 Å.
DOI: 10.17188/1723645
title: Materials Data on Sr2LaSbO6 by Materials Project

description: Sr2LaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.14 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one La3+, and one Sb5+ atom to form distorted corner-sharing OSr2LaSb tetrahedra.
DOI: 10.17188/1723646
title: Materials Data on AuBr3N2 by Materials Project

description: AuN2Br(Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two AuN2Br ribbons oriented in the (1, 0, 1) direction. In each AuN2Br ribbon, Au3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.01 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Br1+ atom. The N–Br bond length is 1.83 Å. Br1+ is bonded in a linear geometry to two equivalent N3- atoms.
DOI: 10.17188/1723647
title: Materials Data on Tm2TlZn by Materials Project

description: Tm2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Tm–Zn bond lengths are 3.15 Å. All Tm–Tl bond lengths are 3.15 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1723648
title: Materials Data on Li3(FeO3)2 by Materials Project

description: Li3(FeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is four shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There is four shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids.
DOI: 10.17188/1723649
title: Materials Data on LaO2 by Materials Project

description: LaO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La is bonded to seven O atoms to form a mixture of distorted edge and corner-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent La atoms. In the second O site, O is bonded to four equivalent La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1723650
title: Materials Data on Eu2ZnIn by Materials Project

description: Eu2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Eu–Zn bond lengths are 3.37 Å. All Eu–In bond lengths are 3.37 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. In is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1723651
title: Materials Data on KCr20O40 by Materials Project

description: KCr20O40 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.97 Å. There are three inequivalent Cr+3.95+ sites. In the first Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the third Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Cr+3.95+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms.
DOI: 10.17188/1723652
title: Materials Data on V2PbO2 by Materials Project

description: V2PbO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V is bonded in a single-bond geometry to two equivalent Pb and one O atom. Both V–Pb bond lengths are 2.94 Å. The V–O bond length is 1.70 Å. Pb is bonded in a 2-coordinate geometry to four equivalent V and two equivalent O atoms. Both Pb–O bond lengths are 2.46 Å. O is bonded in a distorted single-bond geometry to one V and one Pb atom.
DOI: 10.17188/1723653
title: Materials Data on Na3CoBSO7 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: 10.17188/1723654
title: Materials Data on FeS6(NO2)9 by Materials Project

description: (Fe(SO3)6)2(N2)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of nine ammonia molecules and one Fe(SO3)6 cluster. In the Fe(SO3)6 cluster, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.96–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the third S2- site, S2- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2- atom.
DOI: 10.17188/1723655
title: Materials Data on Zr3Bi by Materials Project

description: Zr3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.11–3.25 Å. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Bi atoms to form distorted ZrZr8Bi4 cuboctahedra that share corners with four equivalent BiZr12 cuboctahedra, corners with fourteen ZrZr8Bi4 cuboctahedra, edges with six equivalent BiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Bi4 cuboctahedra, faces with four equivalent BiZr12 cuboctahedra, and faces with sixteen ZrZr8Bi4 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Zr–Bi bond lengths. Bi is bonded to twelve Zr atoms to form BiZr12 cuboctahedra that share corners with six equivalent BiZr12 cuboctahedra, corners with twelve ZrZr8Bi4 cuboctahedra, edges with eighteen ZrZr8Bi4 cuboctahedra, faces with eight equivalent BiZr12 cuboctahedra, and faces with twelve ZrZr8Bi4 cuboctahedra.
DOI: 10.17188/1723656
title: Materials Data on SrU2S5 by Materials Project

description: SrU2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted edge-sharing SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 2.80–2.98 Å. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.65–3.02 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sr2+ and four equivalent U4+ atoms to form distorted SSrU4 square pyramids that share corners with eight SSrU4 square pyramids, corners with four equivalent SSr2U2 tetrahedra, an edgeedge with one SSrU4 square pyramid, edges with four equivalent SSr2U2 tetrahedra, and a faceface with one SSrU4 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent U4+ atoms. In the third S2- site, S2- is bonded to one Sr2+ and four equivalent U4+ atoms to form SSrU4 square pyramids that share corners with four equivalent SSrU4 square pyramids, corners with eight equivalent SSr2U2 tetrahedra, edges with three SSrU4 square pyramids, edges with two equivalent SSr2U2 tetrahedra, and a faceface with one SSrU4 square pyramid. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent U4+ atoms to form distorted SSr2U2 tetrahedra that share corners with six SSrU4 square pyramids, corners with six equivalent SSr2U2 tetrahedra, edges with three SSrU4 square pyramids, and an edgeedge with one SSr2U2 tetrahedra.
DOI: 10.17188/1723659
title: Materials Data on Sr2La3Fe4CuO15 by Materials Project

description: Sr2La3Fe4CuO15 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with six LaO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) La–O bond lengths. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with three equivalent CuO6 octahedra, and faces with five FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent CuO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.94 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.96 Å) Fe–O bond length. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms. In the second O site, O is bonded to one Sr, three equivalent La, one Fe, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OSrLa3FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two La, and two Fe atoms.
DOI: 10.17188/1723660
title: Materials Data on NiP6H4(N2O9)2 by Materials Project

description: NiP6H4(N2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6H4(N2O9)2 clusters. Ni2+ is bonded to four H1+ and two equivalent O2- atoms to form NiH4O2 octahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) Ni–H bond length. Both Ni–O bond lengths are 1.82 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiH4O2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. In the second N site, N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ni2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ni2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N atom.
DOI: 10.17188/1723661
title: Materials Data on Ba2Gd2Si4O13 by Materials Project

description: Ba2Gd2Si4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Gd3+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom.
DOI: 10.17188/1723662
title: Materials Data on Li2Fe2(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: 10.17188/1723663
title: Materials Data on Er2NiAs2 by Materials Project

description: Er2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 2.90 Å. There are three shorter (2.87 Å) and three longer (3.04 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.13 Å. There are three shorter (2.90 Å) and three longer (2.99 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent As atoms. All Ni–As bond lengths are 2.38 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms. In the second As site, As is bonded to six Er atoms to form edge-sharing AsEr6 octahedra.
DOI: 10.17188/1723665
title: Materials Data on KAlFe2F2 by Materials Project

description: KFe2AlF2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Fe atoms. All K–Fe bond lengths are 3.59 Å. Fe is bonded in a 2-coordinate geometry to two equivalent K, one Fe, and two equivalent Al atoms. The Fe–Fe bond length is 2.69 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded in a linear geometry to four equivalent Fe and two equivalent F atoms. Both Al–F bond lengths are 1.85 Å. F is bonded in a single-bond geometry to one Al atom.