cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655997
title: Materials Data on Tb3DyAl8 by Materials Project

description: DyTb3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Tb bond lengths. There are three shorter (3.26 Å) and nine longer (3.27 Å) Dy–Al bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Tb–Tb bond lengths. All Tb–Al bond lengths are 3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlTb6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Tb and six Al atoms to form AlTb6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlTb6Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded to two equivalent Dy, four Tb, and six Al atoms to form AlTb4Dy2Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the fourth Al site, Al is bonded to one Dy, five Tb, and six Al atoms to form AlTb5DyAl6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1655998
title: Materials Data on Ba4Li(RhO3)4 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: 10.17188/1655999
title: Materials Data on Sr5Zn(PbO4)3 by Materials Project

description: Sr5Pb3ZnO12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.00 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent PbO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent PbO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sr–O bond distances ranging from 2.41–2.72 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Zn–O bond lengths are 1.88 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent PbO6 octahedra, and edges with four equivalent SrO7 pentagonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.14–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, one Zn2+, and two equivalent Pb4+ atoms to form a mixture of distorted corner and edge-sharing OSr2ZnPb2 trigonal bipyramids. In the second O2- site, O2- is bonded to four Sr2+ and one Pb4+ atom to form a mixture of distorted corner and edge-sharing OSr4Pb trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1656000
title: Materials Data on KCr5Se8 by Materials Project

description: KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.83 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms.
DOI: 10.17188/1656001
title: Materials Data on FeSe by Materials Project

description: FeSe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–Se bond distances ranging from 2.42–2.60 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms.
DOI: 10.17188/1656002
title: Materials Data on Ca13(Ge11Au25)2 by Materials Project

description: Ca13(Au25Ge11)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Au and twelve equivalent Ge atoms. All Ca–Au bond lengths are 3.67 Å. All Ca–Ge bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.31–3.35 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to three equivalent Ca, three Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. There are a spread of Au–Ge bond distances ranging from 2.67–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Ca, three equivalent Au, and four Ge atoms. There are three shorter (2.63 Å) and one longer (2.80 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Au, and two equivalent Ge atoms. All Au–Au bond lengths are 3.01 Å. Both Au–Ge bond lengths are 2.84 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to three equivalent Ca, seven Au, and two equivalent Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.65 Å) and one longer (2.74 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Au atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Au atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Au atoms.
DOI: 10.17188/1656003
title: Materials Data on CaCeN2 by Materials Project

description: CaCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ca2+ and two equivalent Ce4+ atoms to form NCa4Ce2 octahedra that share corners with six equivalent NCa4Ce2 octahedra and edges with twelve NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1656005
title: Materials Data on Tm2S3 by Materials Project

description: Tm2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.72 Å) and three longer (2.75 Å) Tm–S bond lengths. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.62 Å) and three longer (2.83 Å) Tm–S bond lengths. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are three shorter (2.64 Å) and three longer (2.80 Å) Tm–S bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are three shorter (2.58 Å) and three longer (2.88 Å) Tm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 trigonal bipyramids, corners with three equivalent STm4 trigonal pyramids, edges with four equivalent STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the second S2- site, S2- is bonded to four Tm3+ atoms to form STm4 trigonal pyramids that share corners with three equivalent STm5 trigonal bipyramids, corners with four equivalent STm4 trigonal pyramids, edges with three equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to three Tm3+ atoms.
DOI: 10.17188/1656006
title: Materials Data on SbSe5F6 by Materials Project

description: SbF6(Se)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eighty selenium molecules and sixteen SbF6 clusters. In each SbF6 cluster, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1656007
title: Materials Data on Li6OsN4 by Materials Project

description: Li6OsN4 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 N3- atoms to form LiN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Li–N bond lengths. Os6+ is bonded to four equivalent N3- atoms to form distorted OsN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Os–N bond lengths are 1.89 Å. N3- is bonded to six Li1+ and one Os6+ atom to form a mixture of distorted edge and corner-sharing NLi6Os pentagonal bipyramids.
DOI: 10.17188/1656008
title: Materials Data on BiPbO2F by Materials Project

description: BiPbO2F crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BiPbO2F sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.43 Å. Bi3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.61–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted OBi3Pb tetrahedra that share corners with six equivalent OBi3Pb tetrahedra and edges with three equivalent OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Pb2+ and one Bi3+ atom to form OBiPb3 tetrahedra that share corners with six equivalent OBiPb3 tetrahedra and edges with three equivalent OBi3Pb tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1656009
title: Materials Data on Mn2Sn(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: 10.17188/1656010
title: Materials Data on Nd2FeSi2Ru by Materials Project

description: Nd2RuFeSi2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five equivalent Si4- atoms. Both Nd–Fe bond lengths are 3.04 Å. There are four shorter (3.12 Å) and one longer (3.55 Å) Nd–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.40 Å. Fe2+ is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Si4- atoms. All Fe–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+, two equivalent Ru2+, and two equivalent Fe2+ atoms.
DOI: 10.17188/1656011
title: Materials Data on BaNa2V2CuO8 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: 10.17188/1656012
title: Materials Data on SbIrSe by Materials Project

description: IrSbSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent Sb3- and three equivalent Se2- atoms to form IrSb3Se3 octahedra that share corners with twelve equivalent IrSb3Se3 octahedra, corners with three equivalent SeSbIr3 tetrahedra, and corners with three equivalent SbIr3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ir–Sb bond lengths are 2.63 Å. All Ir–Se bond lengths are 2.58 Å. Sb3- is bonded to three equivalent Ir5+ and one Se2- atom to form distorted SbIr3Se trigonal pyramids that share corners with three equivalent IrSb3Se3 octahedra, corners with nine equivalent SeSbIr3 tetrahedra, and corners with six equivalent SbIr3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The Sb–Se bond length is 2.66 Å. Se2- is bonded to three equivalent Ir5+ and one Sb3- atom to form SeSbIr3 tetrahedra that share corners with three equivalent IrSb3Se3 octahedra, corners with six equivalent SeSbIr3 tetrahedra, and corners with nine equivalent SbIr3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1656013
title: Materials Data on CsMnVF6 by Materials Project

description: CsMnVF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Cs–F bond distances ranging from 3.19–3.49 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent MnF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There is four shorter (1.96 Å) and two longer (1.99 Å) V–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There are two shorter (2.09 Å) and four longer (2.14 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one Mn2+ atom.
DOI: 10.17188/1656014
title: Materials Data on PdC4(Br2N)2 by Materials Project

description: PdC4(NBr2)2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of four PdC4(NBr2)2 ribbons oriented in the (1, 0, 0) direction. Pd2+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Pd–Br bond lengths. C2+ is bonded in a distorted single-bond geometry to one N3- and one Br1- atom. The C–N bond length is 1.26 Å. The C–Br bond length is 2.43 Å. N3- is bonded in a linear geometry to two equivalent C2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to one Pd2+ and two equivalent C2+ atoms.
DOI: 10.17188/1656015
title: Materials Data on TbSm(Co2Ni3)2 by Materials Project

description: TbSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Tb–Co bond lengths are 2.84 Å. There are eight shorter (3.16 Å) and four longer (3.17 Å) Tb–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Sm–Co bond lengths are 2.84 Å. All Sm–Ni bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb, one Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to one Tb, two equivalent Sm, and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb, four equivalent Co, and four equivalent Ni atoms to form NiTb4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiTb4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiTb2Sm2Co4Ni4 cuboctahedra, edges with ten NiTb2Sm2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to two equivalent Tb, two equivalent Sm, four Co, and four Ni atoms to form a mixture of corner, edge, and face-sharing NiTb2Sm2Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1656017
title: Materials Data on K2MnOF5 by Materials Project

description: K2MnOF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (3.01 Å) and one longer (3.19 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and seven F atoms. There are one shorter (2.96 Å) and one longer (3.37 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.80–3.04 Å. Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.89 Å) and two longer (2.06 Å) Mn–F bond length. O is bonded in a distorted rectangular see-saw-like geometry to four K atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mn atom. In the third F site, F is bonded in a 2-coordinate geometry to three K and two equivalent Mn atoms.
DOI: 10.17188/1656020
title: Materials Data on K(AsIr)2 by Materials Project

description: K(IrAs)2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent As atoms. All K–As bond lengths are 3.48 Å. Ir is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing IrAs4 tetrahedra. All Ir–As bond lengths are 2.47 Å. As is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Ir atoms.
DOI: 10.17188/1656021
title: Materials Data on LiAl4Tl4O12 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