cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741928
title: Materials Data on Ca3(CrN2)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: 10.17188/1741929
title: Materials Data on YFe2SiC by Materials Project

description: YFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Y–Si bond lengths. All Y–C bond lengths are 2.57 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Y3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CY4Fe2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1741930
title: Materials Data on V2Sb(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: 10.17188/1741931
title: Materials Data on CsNd3 by Materials Project

description: CsNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Nd atoms to form CsNd12 cuboctahedra that share corners with four equivalent CsNd12 cuboctahedra, corners with eight equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen equivalent NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are eight shorter (3.84 Å) and four longer (3.85 Å) Cs–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Cs and eight Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with twelve equivalent NdCs4Nd8 cuboctahedra, edges with eight equivalent CsNd12 cuboctahedra, edges with sixteen NdCs4Nd8 cuboctahedra, faces with four equivalent CsNd12 cuboctahedra, and faces with fourteen NdCs4Nd8 cuboctahedra. There are four shorter (3.84 Å) and four longer (3.85 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Cs and eight equivalent Nd atoms to form NdCs4Nd8 cuboctahedra that share corners with four equivalent NdCs4Nd8 cuboctahedra, corners with eight equivalent CsNd12 cuboctahedra, edges with twenty-four NdCs4Nd8 cuboctahedra, faces with six equivalent CsNd12 cuboctahedra, and faces with twelve NdCs4Nd8 cuboctahedra.
DOI: 10.17188/1741932
title: Materials Data on BaLu2F8 by Materials Project

description: BaLu2F8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1741934
title: Materials Data on Fe8SiO12 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: 10.17188/1741936
title: Materials Data on BaLa2(CoO3)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: 10.17188/1741937
title: Materials Data on Ca2H6Os by Materials Project

description: Ca2OsH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H+0.33- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent OsH6 octahedra. All Ca–H bond lengths are 2.56 Å. Os2- is bonded to six equivalent H+0.33- atoms to form OsH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Os–H bond lengths are 1.73 Å. H+0.33- is bonded to four equivalent Ca2+ and one Os2- atom to form a mixture of face, edge, and corner-sharing HCa4Os square pyramids.
DOI: 10.17188/1741938
title: Materials Data on Y4C4I3Br by Materials Project

description: (YCI)2Y2C2IBr crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Y2C2IBr sheet oriented in the (0, 0, 1) direction and one YCI sheet oriented in the (0, 0, 1) direction. In the Y2C2IBr sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.11 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five C2- and three equivalent Br1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Y–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the YCI sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.70 Å. There are two shorter (3.10 Å) and one longer (3.23 Å) Y–I bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1741940
title: Materials Data on MnTlO3 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: 10.17188/1741942
title: Materials Data on MoP4C13O2 by Materials Project

description: Mo(PC3)4CO2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four molybdenum molecules, and sixteen phosphetane molecules.
DOI: 10.17188/1741943
title: Materials Data on Gd3MgAlS7 by Materials Project

description: MgGd3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent MgS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.54 Å) and three longer (2.61 Å) Mg–S bond lengths. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MgS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one MgS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.98 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three equivalent Gd3+ atoms to form distorted SGd3Mg2 square pyramids that share corners with two equivalent SGd3Mg2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four equivalent SGd3Mg2 square pyramids, and faces with two equivalent SGd3Mg2 square pyramids.
DOI: 10.17188/1741944
title: Materials Data on Li3Mn4(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: 10.17188/1741945
title: Materials Data on NaNO2 by Materials Project

description: NaNO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaNO2 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 2.47–2.71 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one N3+ atom to form a mixture of distorted edge and corner-sharing ONa3N tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one N3+ atom.
DOI: 10.17188/1741946
title: Materials Data on KBaP3O10 by Materials Project

description: KBaP3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.84–3.20 Å. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.04 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ba, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ba, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.
DOI: 10.17188/1741948
title: Materials Data on Ga2Ge3N4 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: 10.17188/1741949
title: Materials Data on PH9C(NO)4 by Materials Project

description: CN4H7H2PO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two aminoguanidinium molecules and one H2PO4 sheet oriented in the (0, 1, 0) direction. In the H2PO4 sheet, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1741950
title: Materials Data on La3Zr by Materials Project

description: La3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Zr atoms to form LaLa8Zr4 cuboctahedra that share corners with twelve equivalent LaLa8Zr4 cuboctahedra, edges with eight equivalent ZrLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zr4 cuboctahedra, faces with four equivalent ZrLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Zr4 cuboctahedra. All La–La bond lengths are 3.58 Å. All La–Zr bond lengths are 3.58 Å. Zr is bonded to twelve equivalent La atoms to form ZrLa12 cuboctahedra that share corners with twelve equivalent ZrLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Zr4 cuboctahedra, faces with six equivalent ZrLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zr4 cuboctahedra.
DOI: 10.17188/1741951
title: Materials Data on Ta2MnW by Materials Project

description: Ta2WMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Mn atom. The Ta–W bond length is 2.35 Å. The Ta–Mn bond length is 2.51 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1741952
title: Materials Data on LaSI by Materials Project

description: LaSI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent I1- atoms. There are one shorter (2.87 Å) and three longer (2.88 Å) La–S bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.51 Å. S2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1741953
title: Materials Data on Mn6Ga2CN by Materials Project

description: (Mn3Ga)4(C)2N2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, one methane molecule, and one Mn3Ga framework. In the Mn3Ga framework, there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.36 Å. In the second Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.34 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.35 Å. Ga is bonded to six Mn atoms to form corner-sharing GaMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1741955
title: Materials Data on Cs2RbAsCl6 by Materials Project

description: Cs2RbAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 4.01 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one As3+ atom.
DOI: 10.17188/1741956
title: Materials Data on LiTaO3 by Materials Project

description: LiTaO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with four equivalent TaO6 pentagonal pyramids, and edges with four equivalent TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with two equivalent TaO6 pentagonal pyramids, edges with four equivalent LiO6 octahedra, and edges with two equivalent TaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–77°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ta2 trigonal pyramids.
DOI: 10.17188/1741957
title: Materials Data on BaFeO2F by Materials Project

description: BaFeO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent BaO8F4 cuboctahedra, faces with six equivalent BaO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. All Ba–O bond lengths are 2.93 Å. All Ba–F bond lengths are 2.87 Å. Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six equivalent FeO4F2 octahedra and faces with eight equivalent BaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.03 Å. Both Fe–F bond lengths are 2.11 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms. F1- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1741960
title: Materials Data on NaTl2Ag by Materials Project

description: NaAgTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAgTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.11 Å. Ag is bonded in a linear geometry to two equivalent Tl atoms. Both Ag–Tl bond lengths are 2.75 Å. Tl is bonded in a linear geometry to one Na and one Ag atom.