cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686994
title: Materials Data on Mn5SnO8 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: 10.5517/ccdc.csd.cc254w9j
title: CCDC 2000687: Experimental Crystal Structure Determination

description: Related Article: Fatemeh Taghipour, Masoud Mirzaei|2020|J.Mol.Struct.|1219|128594|doi:10.1016/j.molstruc.2020.128594
DOI: 10.17188/1686995
title: Materials Data on ErFe4(CuO4)3 by Materials Project

description: ErFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Er–O bond lengths are 2.59 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.01 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1686996
title: Materials Data on MnRe2(HO5)2 by Materials Project

description: Re2Mn(HO5)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Re2Mn(HO5)2 ribbons oriented in the (0, 1, 0) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Re–O bond distances ranging from 1.73–1.77 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ReO4 tetrahedra. There is two shorter (1.85 Å) and four longer (2.09 Å) Mn–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one H1+ atom.
DOI: 10.17188/1686999
title: Materials Data on PrNiBi by Materials Project

description: PrNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Pr–Ni bond lengths are 2.88 Å. All Pr–Bi bond lengths are 3.33 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.88 Å. Bi is bonded in a distorted q6 geometry to six equivalent Pr and four equivalent Ni atoms.
DOI: 10.17188/1687000
title: Materials Data on Cd7SiN6 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: 10.17188/1687001
title: Materials Data on K2Ag by Materials Project

description: K2Ag crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded in a 11-coordinate geometry to five equivalent K and six equivalent Ag atoms. There are three shorter (3.46 Å) and two longer (3.92 Å) K–K bond lengths. All K–Ag bond lengths are 3.98 Å. Ag is bonded to twelve equivalent K atoms to form a mixture of face and edge-sharing AgK12 cuboctahedra.
DOI: 10.17188/1687002
title: Materials Data on CeInNi4 by Materials Project

description: CeNi4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Ce–Ni bond lengths are 2.93 Å. All Ce–In bond lengths are 3.06 Å. Ni is bonded to three equivalent Ce, six equivalent Ni, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing NiCe3In3Ni6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.52 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.93 Å. In is bonded in a 4-coordinate geometry to four equivalent Ce and twelve equivalent Ni atoms.
DOI: 10.17188/1687003
title: Materials Data on LaFeTeO6 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: 10.17188/1687004
title: Materials Data on HfAgAu2 by Materials Project

description: HfAu2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfAu2Ag ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.59 Å. Au is bonded in a linear geometry to one Hf and one Ag atom. The Au–Ag bond length is 2.69 Å. Ag is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.5517/ccdc.csd.cc23t2lm
title: CCDC 1960520: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2mn
title: CCDC 1960521: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2np
title: CCDC 1960522: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.17188/1687005
title: Materials Data on K2MnBi2 by Materials Project

description: K2MnBi2 crystallizes in the orthorhombic Amm2 space group. The structure is zero-dimensional and consists of two K2MnBi2 clusters. K is bonded in a single-bond geometry to one Bi atom. The K–Bi bond length is 3.27 Å. Mn is bonded in a linear geometry to two equivalent Bi atoms. Both Mn–Bi bond lengths are 2.67 Å. Bi is bonded in a linear geometry to one K and one Mn atom.
DOI: 10.5517/ccdc.csd.cc23t2pq
title: CCDC 1960523: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2qr
title: CCDC 1960524: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.17188/1687006
title: Materials Data on CsRb2VF6 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: 10.5517/ccdc.csd.cc23t2rs
title: CCDC 1960525: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2st
title: CCDC 1960526: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2tv
title: CCDC 1960527: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.17188/1687007
title: Materials Data on Tb2(GeIr)3 by Materials Project

description: Tb2(IrGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Tb, one Ir, and one Ge atom to form distorted TbTb4GeIr octahedra that share a cornercorner with one IrGe2Ir4 octahedra, a cornercorner with one GeGe4Ir2 octahedra, corners with four equivalent TbTb4GeIr octahedra, edges with four equivalent TbTb4GeIr octahedra, and edges with four equivalent GeTbGe4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Tb bond lengths are 2.79 Å. The Tb–Ir bond length is 2.64 Å. The Tb–Ge bond length is 3.08 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted linear geometry to one Tb and one Ge atom. The Ir–Ge bond length is 2.51 Å. In the second Ir site, Ir is bonded to four equivalent Ir and two equivalent Ge atoms to form distorted IrGe2Ir4 octahedra that share corners with two equivalent TbTb4GeIr octahedra, corners with four equivalent IrGe2Ir4 octahedra, edges with four equivalent IrGe2Ir4 octahedra, and edges with eight equivalent GeTbGe4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–Ir bond lengths are 2.79 Å. Both Ir–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to one Tb, one Ir, and four equivalent Ge atoms to form distorted GeTbGe4Ir octahedra that share corners with five equivalent GeTbGe4Ir octahedra, edges with four equivalent TbTb4GeIr octahedra, edges with four equivalent IrGe2Ir4 octahedra, and edges with four equivalent GeTbGe4Ir octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded to two equivalent Ir and four equivalent Ge atoms to form distorted GeGe4Ir2 octahedra that share corners with two equivalent TbTb4GeIr octahedra, corners with four equivalent GeGe4Ir2 octahedra, and edges with four equivalent GeGe4Ir2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.79 Å.
DOI: 10.5517/ccdc.csd.cc23t2vw
title: CCDC 1960528: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2wx
title: CCDC 1960529: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.5517/ccdc.csd.cc23t2xy
title: CCDC 1960530: Experimental Crystal Structure Determination

description: Related Article: Ali Samie, Alireza Salimi, Jered C. Garrison|2020|Dalton Trans.|49|11859|doi:10.1039/D0DT01541E
DOI: 10.17188/1687008
title: Materials Data on La2Al6CuAu by Materials Project

description: La2AuCuAl6 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.40 Å. There are a spread of La–Al bond distances ranging from 3.22–3.45 Å. In the second La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.42 Å. There are a spread of La–Al bond distances ranging from 3.24–3.61 Å. Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.53 Å) and four longer (2.57 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.43 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Cu atom.
DOI: 10.17188/1687009
title: Materials Data on Li3Ga14 by Materials Project

description: Li3Ga14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.65–3.22 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.68 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.68 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four Ga atoms. There are three shorter (2.52 Å) and one longer (2.60 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Li and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to two equivalent Li and six Ga atoms.
DOI: 10.17188/1687010
title: Materials Data on Li2Nb2Fe3O10 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: 10.17188/1687011
title: Materials Data on CrGaFe2 by Materials Project

description: Fe2CrGa crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to two equivalent Fe and two equivalent Ga atoms. Both Cr–Fe bond lengths are 2.45 Å. Both Cr–Ga bond lengths are 2.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to six Fe and two equivalent Ga atoms. There are two shorter (2.46 Å) and four longer (2.55 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Cr and two equivalent Fe atoms. Ga is bonded in a 8-coordinate geometry to two equivalent Cr, two equivalent Fe, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å.
DOI: 10.17188/1687012
title: Materials Data on Li8Mn5Fe3(BO3)8 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: 10.17188/1687013
title: Materials Data on AlSeO10 by Materials Project

description: AlO8SeO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four SeO2 clusters and one AlO8 sheet oriented in the (1, 0, 0) direction. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the AlO8 sheet, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.11 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. The O–O bond length is 1.40 Å. In the fifth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.36 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Al and one O atom.
DOI: 10.17188/1687014
title: Materials Data on LiYbSb by Materials Project

description: LiYbSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with eight equivalent YbSb5 square pyramids, corners with eight equivalent LiSb4 tetrahedra, edges with six equivalent YbSb5 square pyramids, and edges with two equivalent LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.97 Å. Yb2+ is bonded to five equivalent Sb3- atoms to form distorted YbSb5 square pyramids that share corners with eight equivalent YbSb5 square pyramids, corners with eight equivalent LiSb4 tetrahedra, edges with six equivalent YbSb5 square pyramids, and edges with six equivalent LiSb4 tetrahedra. There are a spread of Yb–Sb bond distances ranging from 3.21–3.32 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Yb2+ atoms.
DOI: 10.17188/1687015
title: Materials Data on La2Nb3(SO4)2 by Materials Project

description: La2Nb3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.18 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.41 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.47 Å) and two longer (2.75 Å) Nb–S bond lengths. Both Nb–O bond lengths are 2.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb+4.67+ atoms.
DOI: 10.17188/1687016
title: Materials Data on LiLa(WO4)2 by Materials Project

description: LiLa(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms.
DOI: 10.17188/1687017
title: Materials Data on Cs12Sn2Sb6O by Materials Project

description: Cs12Sn2Sb6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent Cs1+ and six equivalent Sb3- atoms. There are one shorter (3.89 Å) and one longer (3.90 Å) Cs–Cs bond lengths. There are two shorter (4.26 Å) and four longer (4.28 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to four equivalent Sb3- and one O2- atom. There are a spread of Cs–Sb bond distances ranging from 3.85–4.25 Å. The Cs–O bond length is 3.03 Å. Sn4+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Sn–Sb bond lengths are 2.78 Å. Sb3- is bonded in a 11-coordinate geometry to ten Cs1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms.
DOI: 10.17188/1687018
title: Materials Data on Mn3Ga4P6(H2O5)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: 10.17188/1687019
title: Materials Data on Al5C2N6F17 by Materials Project

description: (CN3)2Al5F17 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four guanidine molecules and two Al5F17 sheets oriented in the (0, 1, 0) direction. In each Al5F17 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There is one shorter (1.79 Å) and five longer (1.83 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.81 Å) and two longer (1.83 Å) Al–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.