cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691172
title: Materials Data on Cs2ScTlF6 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: 10.17188/1691173
title: Materials Data on Nb3P by Materials Project

description: Nb3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent P atoms. There are one shorter (2.56 Å) and one longer (2.70 Å) Nb–P bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.84 Å. In the third Nb site, Nb is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing NbP4 tetrahedra. There are a spread of Nb–P bond distances ranging from 2.58–2.64 Å. P is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1691174
title: Materials Data on VCrP2(HO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1691175
title: Materials Data on LaTaTiO6 by Materials Project

description: LaTaTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of Ta–O bond distances ranging from 1.91–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ta5+ atom.
DOI: 10.17188/1691176
title: Materials Data on MgHAu2F11 by Materials Project

description: Mg(HF)AuF4AuF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share a cornercorner with one AuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.00 Å) and four longer (2.02 Å) Mg–F bond lengths. There are two inequivalent Au4+ sites. In the first Au4+ site, Au4+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the second Au4+ site, Au4+ is bonded to six F1- atoms to form AuF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Au–F bond distances ranging from 1.92–1.99 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.47 Å) H–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au4+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Au4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Au4+ atom.
DOI: 10.17188/1691177
title: Materials Data on PWO4F 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: 10.17188/1691178
title: Materials Data on DyGa5Co by Materials Project

description: DyCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with four equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) Dy–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 2.99 Å.
DOI: 10.17188/1691179
title: Materials Data on Rb2Fe2As2O9 by Materials Project

description: Rb2Fe2As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with four FeO6 octahedra. There are two shorter (1.96 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Fe3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one As5+ atom.
DOI: 10.17188/1691180
title: Materials Data on Gd(NO3)3 by Materials Project

description: Gd(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Gd(NO3)3 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.72 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Gd3+ and one N5+ atom.
DOI: 10.17188/1691181
title: Materials Data on Yb3Ge13Os4 by Materials Project

description: Yb3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Yb–Os bond lengths are 3.22 Å. There are eight shorter (3.23 Å) and four longer (3.26 Å) Yb–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Yb and six equivalent Ge atoms. All Os–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Yb, two equivalent Os, and two Ge atoms. There are one shorter (2.64 Å) and one longer (2.98 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1691182
title: Materials Data on KPtNCl3O by Materials Project

description: KPtNOCl3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two KPtNOCl3 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. There are one shorter (3.12 Å) and one longer (3.15 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.10–3.49 Å. Pt5+ is bonded in a rectangular see-saw-like geometry to one N1- and three Cl1- atoms. The Pt–N bond length is 1.78 Å. There are a spread of Pt–Cl bond distances ranging from 2.33–2.45 Å. N1- is bonded in a distorted single-bond geometry to one Pt5+ atom. O2- is bonded to two equivalent K1+ and two equivalent Cl1- atoms to form distorted corner-sharing OK2Cl2 trigonal pyramids. Both O–Cl bond lengths are 2.00 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pt5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Pt5+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Pt5+ atom.
DOI: 10.17188/1691183
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.28 Å) and one longer (2.54 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra, corners with three equivalent AlS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.24 Å) and three longer (2.37 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. There are three shorter (2.44 Å) and three longer (2.53 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent AlS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.30 Å) Al–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing SAl3Zn tetrahedra. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl3Zn trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form SAlZn3 tetrahedra that share corners with six equivalent SAlZn3 tetrahedra and corners with three equivalent SAl3Zn trigonal pyramids. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1691184
title: Materials Data on Si by Materials Project

description: Si is Clathrate-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are ten inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.44 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 trigonal pyramids. There are a spread of Si–Si bond distances ranging from 2.31–2.36 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.65 Å. In the sixth Si site, Si is bonded to four equivalent Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 trigonal pyramids. The Si–Si bond length is 2.39 Å. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
DOI: 10.17188/1691185
title: Materials Data on DyMg2 by Materials Project

description: Mg2Dy is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Dy bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.52 Å) and four longer (3.54 Å) Mg–Dy bond lengths. Dy is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Dy atoms. There are three shorter (3.68 Å) and one longer (3.72 Å) Dy–Dy bond lengths.
DOI: 10.17188/1691186
title: Materials Data on CsMg3 by Materials Project

description: CsMg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Cs–Cs bond lengths are 3.75 Å. There are a spread of Cs–Mg bond distances ranging from 4.05–4.41 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are two shorter (3.05 Å) and four longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Cs and four Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1691187
title: Materials Data on NaVH2I2O9 by Materials Project

description: NaVH2O9I2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NaVH2O9I2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. There are two 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one V5+, and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.90 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.80 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1691188
title: Materials Data on TiCrAgS4 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: 10.17188/1691189
title: Materials Data on CN6Cl by Materials Project

description: CN6Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two CN6Cl sheets oriented in the (0, 1, 0) direction. C3+ is bonded in a trigonal planar geometry to three N+0.33- atoms. All C–N bond lengths are 1.37 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C3+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C3+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C3+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one N+0.33- and one Cl1- atom. The N–Cl bond length is 2.57 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one N+0.33- and one Cl1- atom. The N–Cl bond length is 2.49 Å. In the sixth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one N+0.33- and one Cl1- atom. The N–Cl bond length is 2.74 Å. Cl1- is bonded in a distorted trigonal planar geometry to three N+0.33- atoms.
DOI: 10.17188/1691190
title: Materials Data on MnF3 by Materials Project

description: MnF3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are a spread of Mn–F bond distances ranging from 1.95–2.02 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There is four shorter (1.90 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.