cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745179
title: Materials Data on V3O5F by Materials Project

description: V3O5F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.92–2.04 Å. The V–F bond length is 2.12 Å. In the second V+3.67+ site, V+3.67+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.96 Å) and two longer (1.99 Å) V–O bond length. Both V–F bond lengths are 2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO5F octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.79–1.98 Å. The V–F bond length is 2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.67+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.67+ atoms.
DOI: 10.17188/1745180
title: Materials Data on ThH28C12(N2O3)6 by Materials Project

description: Th(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Th(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Th(CO2)8 ribbon, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.
DOI: 10.17188/1745181
title: Materials Data on Li3VF8 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: 10.17188/1745182
title: Materials Data on InC by Materials Project

description: CIn is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent C3- atoms to form corner-sharing InC4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.25 Å) In–C bond lengths. C3- is bonded to four equivalent In3+ atoms to form corner-sharing CIn4 tetrahedra.
DOI: 10.17188/1745183
title: Materials Data on LiVP2HO7 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: 10.17188/1745184
title: Materials Data on UBRh3 by Materials Project

description: URh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Rh atoms to form URh12 cuboctahedra that share corners with twelve equivalent URh12 cuboctahedra, faces with six equivalent URh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All U–Rh bond lengths are 2.99 Å. Rh is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.12 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent URh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745185
title: Materials Data on SrCaS2 by Materials Project

description: SrCaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent SrS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745186
title: Materials Data on Sr3Li6Nb2O11 by Materials Project

description: Li6Sr3Nb2O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent NbO5 trigonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one NbO5 trigonal bipyramid, edges with two equivalent NbO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are three shorter (2.12 Å) and two longer (2.23 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent NbO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.83–2.06 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.76 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.88–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.02 Å) and four longer (2.05 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, three Sr2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom.
DOI: 10.17188/1745187
title: Materials Data on Sm(Mo4O7)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: 10.17188/1745188
title: Materials Data on CsPbO3 by Materials Project

description: CsPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All Cs–O bond lengths are 3.17 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.24 Å. O is bonded to four equivalent Cs and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1745189
title: Materials Data on RbH12AuC4(SO3)4 by Materials Project

description: RbAu(SO3)4(CH3)4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional and consists of eight methane molecules and one RbAu(SO3)4 framework. In the RbAu(SO3)4 framework, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.10 Å) and four longer (3.16 Å) Rb–O bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.05 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.45 Å) and one longer (1.57 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S2- atom.
DOI: 10.17188/1745190
title: Materials Data on MnH6(SO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1745191
title: Materials Data on LuMn2O5 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: 10.17188/1745192
title: Materials Data on Pb2Cl3O by Materials Project

description: Pb2OCl3 crystallizes in the hexagonal P-6 space group. The structure is one-dimensional and consists of one Pb2OCl3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two equivalent O and four Cl atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.07 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Pb–O bond length is 2.39 Å. There are two shorter (2.84 Å) and two longer (2.99 Å) Pb–Cl bond lengths. O is bonded in a trigonal planar geometry to three Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Pb atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to two equivalent Pb atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pb atoms.
DOI: 10.17188/1745193
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten equivalent C1- atoms. There are a spread of Ca–C bond distances ranging from 2.63–2.70 Å. C1- is bonded in a 7-coordinate geometry to five equivalent Ca2+ and two equivalent C1- atoms. There is one shorter (1.40 Å) and one longer (1.46 Å) C–C bond length.
DOI: 10.17188/1745194
title: Materials Data on Sr2VN2 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: 10.17188/1745195
title: Materials Data on Dy4NiB13 by Materials Project

description: Dy4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Dy–B bond distances ranging from 2.56–2.90 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Dy3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.11 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Dy3+ and three B+1.15- atoms. There is two shorter (1.78 Å) and one longer (1.92 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Dy3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1745196
title: Materials Data on AlZnCo2 by Materials Project

description: Co2ZnAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Co2ZnAl ribbons oriented in the (0, 1, 0) direction. Co is bonded in a linear geometry to one Zn and one Al atom. The Co–Zn bond length is 2.48 Å. The Co–Al bond length is 2.33 Å. Zn is bonded in a linear geometry to two equivalent Co atoms. Al is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1745197
title: Materials Data on LiInS2 by Materials Project

description: LiInS2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Li–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SLi2In2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent In3+ atoms to form corner-sharing SLi2In2 tetrahedra.
DOI: 10.17188/1745198
title: Materials Data on LaSbTe by Materials Project

description: LaSbTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. There are a spread of La–Sb bond distances ranging from 3.45–3.54 Å. There are four shorter (3.26 Å) and one longer (3.39 Å) La–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb1- atoms. There are two shorter (2.95 Å) and two longer (3.32 Å) Sb–Sb bond lengths. Te2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.
DOI: 10.17188/1745199
title: Materials Data on Gd3Ho by Materials Project

description: HoGd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Gd atoms to form HoGd12 cuboctahedra that share corners with four equivalent HoGd12 cuboctahedra, corners with eight equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen equivalent GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.56 Å) Ho–Gd bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Ho and eight Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with twelve equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Ho and eight equivalent Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with four equivalent GdGd8Ho4 cuboctahedra, corners with eight equivalent HoGd12 cuboctahedra, edges with twenty-four GdGd8Ho4 cuboctahedra, faces with six equivalent HoGd12 cuboctahedra, and faces with twelve GdGd8Ho4 cuboctahedra.
DOI: 10.17188/1745200
title: Materials Data on KCaPO5 by Materials Project

description: KCaPO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.25 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K, two equivalent Ca, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms.
DOI: 10.17188/1745201
title: Materials Data on Ca2Si3O11 by Materials Project

description: (Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two trioxidane molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1745203
title: Materials Data on La2TlAg by Materials Project

description: La2AgTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2AgTl ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ag and one Tl atom. The La–Ag bond length is 2.83 Å. The La–Tl bond length is 2.93 Å. Ag is bonded in a linear geometry to two equivalent La atoms. Tl is bonded in a linear geometry to two equivalent La atoms.