cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679376
title: Materials Data on EuH3CSO7 by Materials Project

description: EuCH3SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.75 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Eu3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Eu3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Eu3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Eu3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one S4+ atom.
DOI: 10.17188/1679377
title: Materials Data on Sr2H6Os by Materials Project

description: Sr2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent H+0.33- atoms to form SrH12 cuboctahedra that share corners with twelve equivalent SrH12 cuboctahedra, faces with six equivalent SrH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Sr–H bond lengths are 2.71 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent SrH12 cuboctahedra. All Os–H bond lengths are 1.73 Å. H+0.33- is bonded to four equivalent Sr2+ and one Os2- atom to form a mixture of edge, face, and corner-sharing HSr4Os square pyramids.
DOI: 10.17188/1679378
title: Materials Data on MgTi3 by Materials Project

description: MgTi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms. There are eight shorter (2.88 Å) and six longer (3.33 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ti atoms. All Ti–Ti bond lengths are 2.88 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ti atoms.
DOI: 10.17188/1679379
title: Materials Data on KPH6C2(NO)4 by Materials Project

description: KC2PH6(NO)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.21 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.27 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.70 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1679380
title: Materials Data on Co2NiO4 by Materials Project

description: NiCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.93 Å. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–O bond lengths are 1.93 Å. O2- is bonded to three equivalent Co3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCo3Ni trigonal pyramids.
DOI: 10.17188/1679381
title: Materials Data on Li4Mn3Cr2Cu3O16 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: 10.17188/1679382
title: Materials Data on HfTaB4 by Materials Project

description: HfTaB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent B atoms to form HfB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.51 Å. Ta is bonded to twelve equivalent B atoms to form TaB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf, three equivalent Ta, and three equivalent B atoms. All B–B bond lengths are 1.80 Å.
DOI: 10.17188/1679383
title: Materials Data on La3DyC8 by Materials Project

description: DyLa3C8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are two shorter (2.51 Å) and eight longer (2.83 Å) Dy–C bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.59–2.85 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.66 Å) and eight longer (2.83 Å) La–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to one Dy3+, four equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five La3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded to five La3+ and one C+1.50- atom to form a mixture of distorted corner and edge-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fourth C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to four equivalent Dy3+, one La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1679384
title: Materials Data on Li7Mn2(CoO4)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: 10.17188/1679385
title: Materials Data on Ca3Ge4Au7 by Materials Project

description: Ca3Au7Ge4 crystallizes in the orthorhombic Imm2 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 six Au and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.31 Å) Ca–Au bond lengths. There are two shorter (3.17 Å) and four longer (3.57 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and six Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.14–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.19–3.55 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four Ca, one Au, and three Ge atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.55 Å) and two longer (2.74 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and two equivalent Ge atoms. There are four shorter (2.92 Å) and two longer (2.97 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.84 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. The Au–Au bond length is 2.95 Å. Both Au–Ge bond lengths are 2.60 Å. In the fourth Au site, Au is bonded in a 6-coordinate geometry to two equivalent Ca, two equivalent Au, and four equivalent Ge atoms. Both Au–Au bond lengths are 2.92 Å. All Au–Ge bond lengths are 2.89 Å. In the fifth Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Ca, five Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to five Ca, four Au, and one Ge atom.
DOI: 10.17188/1679386
title: Materials Data on Mn2VNi3(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: 10.5281/zenodo.4485316
title: GFP-GOWT1 mouse stem cells TIFF file

description: This is accompanying file to the CellMAPtracer software (https://doi.org/10.5281/zenodo.3878087).
DOI: 10.17188/1679387
title: Materials Data on LiFe2(BO3)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: 10.5281/zenodo.4485315
title: GFP-GOWT1 mouse stem cells TIFF file

description: This is accompanying file to the CellMAPtracer software (https://doi.org/10.5281/zenodo.3878087).
DOI: 10.17188/1679388
title: Materials Data on Fe2BiSbO7 by Materials Project

description: Fe2BiSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.22–2.70 Å. In the second Fe3+ site, Fe3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.30–2.62 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are four shorter (2.12 Å) and two longer (2.15 Å) Bi–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There is two shorter (1.94 Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form OFe2Bi2 tetrahedra that share corners with six OFe2Bi2 tetrahedra and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+, one Bi3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Fe3+ atoms to form a mixture of edge and corner-sharing OFe4 tetrahedra.
DOI: 10.17188/1679389
title: Materials Data on NaNbO3 by Materials Project

description: NaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.95 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1679390
title: Materials Data on Ho7Cu5Sb by Materials Project

description: Cu5Ho7Sb crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are seven inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Cu atoms. All Ho–Ho bond lengths are 3.25 Å. All Ho–Cu bond lengths are 2.75 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Ho and five Cu atoms. All Ho–Ho bond lengths are 3.16 Å. There are four shorter (2.73 Å) and one longer (2.94 Å) Ho–Cu bond lengths. In the third Ho site, Ho is bonded in a single-bond geometry to four equivalent Ho and one Cu atom. All Ho–Ho bond lengths are 3.73 Å. The Ho–Cu bond length is 2.70 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent Sb atoms. All Ho–Cu bond lengths are 3.13 Å. All Ho–Sb bond lengths are 3.12 Å. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to eight Ho and four equivalent Cu atoms. All Ho–Cu bond lengths are 3.53 Å. In the sixth Ho site, Ho is bonded in a 1-coordinate geometry to four equivalent Ho, four equivalent Cu, and one Sb atom. All Ho–Cu bond lengths are 3.27 Å. The Ho–Sb bond length is 3.22 Å. In the seventh Ho site, Ho is bonded in a 8-coordinate geometry to eight Cu atoms. There are four shorter (2.93 Å) and four longer (3.14 Å) Ho–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six Ho and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ho, four equivalent Cu, and two equivalent Sb atoms. All Cu–Cu bond lengths are 3.06 Å. Both Cu–Sb bond lengths are 2.72 Å. In the third Cu site, Cu is bonded in a distorted single-bond geometry to six Ho and four equivalent Cu atoms. Sb is bonded in a 9-coordinate geometry to five Ho and four equivalent Cu atoms.
DOI: 10.17188/1679391
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eighteen ZnMg6Zn6 cuboctahedra, faces with ten equivalent MgMg4Zn8 cuboctahedra, and faces with ten ZnMg6Zn6 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are six shorter (2.87 Å) and two longer (3.03 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg4Zn8 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.95 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven ZnMg6Zn6 cuboctahedra, edges with eleven equivalent MgMg4Zn8 cuboctahedra, faces with four equivalent MgMg4Zn8 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.95 Å) Zn–Zn bond lengths.
DOI: 10.17188/1679392
title: Materials Data on Mn5VO12 by Materials Project

description: VMn2O6(MnO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MnO2 sheet oriented in the (0, 0, 1) direction and one VMn2O6 sheet oriented in the (0, 0, 1) direction. In the MnO2 sheet, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the VMn2O6 sheet, V4+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six equivalent MnO6 octahedra. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1679393
title: Materials Data on PC2 by Materials Project

description: PC2 is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four PC2 clusters. there are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a trigonal planar geometry to three C+2.50- atoms. There is one shorter (1.41 Å) and two longer (1.43 Å) C–C bond length. In the second C+2.50- site, C+2.50- is bonded in a linear geometry to one C+2.50- and one P5+ atom. The C–P bond length is 1.56 Å. P5+ is bonded in a single-bond geometry to one C+2.50- atom.
DOI: 10.17188/1679394
title: Materials Data on Na5Ti3F14 by Materials Project

description: Na5Ti3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.73 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.89 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.95 Å) and four longer (1.97 Å) Ti–F bond length. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Ti3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ti3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.
DOI: 10.17188/1679396
title: Materials Data on Ce2CdPb by Materials Project

description: Ce2CdPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Pb atoms. All Ce–Cd bond lengths are 3.38 Å. All Ce–Pb bond lengths are 3.38 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1679397
title: Materials Data on LiFeF6 by Materials Project

description: LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.
DOI: 10.17188/1679399
title: Materials Data on Ca(ZnN)2 by Materials Project

description: Ca(ZnN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent ZnN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZnN4 tetrahedra. All Ca–N bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent ZnN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.10 Å) and one longer (2.30 Å) Zn–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Zn2+ atoms.