cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700767
title: Materials Data on Cr2XeF10 by Materials Project

description: XeCr2F10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one XeCr2F10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Cr–F bond distances ranging from 1.75–1.98 Å. In the second Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There are a spread of Cr–F bond distances ranging from 1.74–2.08 Å. In the third Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Cr–F bond distances ranging from 1.76–2.08 Å. In the fourth Cr site, Cr is bonded to six F atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Cr–F bond distances ranging from 1.75–2.02 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cr atom. In the third F site, F is bonded in a single-bond geometry to one Cr atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the eighth F site, F is bonded in a single-bond geometry to one Cr atom. In the ninth F site, F is bonded in a single-bond geometry to one Cr atom. In the tenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eleventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cr atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the fourteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the fifteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the sixteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Cr atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to two Cr atoms. In the nineteenth F site, F is bonded in a single-bond geometry to one Cr atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1700768
title: Materials Data on LiFeSiO4 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: 10.17188/1700769
title: Materials Data on Sr2NdUO6 by Materials Project

description: Sr2UNdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent NdO6 octahedra. All Sr–O bond lengths are 3.14 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.14 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.31 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one U5+, and one Nd3+ atom.
DOI: 10.17188/1700770
title: Materials Data on La(GeIr)2 by Materials Project

description: La(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.27 Å) and four longer (3.40 Å) La–Ir bond lengths. All La–Ge bond lengths are 3.31 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.54 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms.
DOI: 10.17188/1700771
title: Materials Data on YbSm2CuS5 by Materials Project

description: YbSm2CuS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.80 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.86–3.09 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.28 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–83°. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb3+ and four Sm3+ atoms to form distorted SYbSm4 square pyramids that share corners with six SYb2Sm3 trigonal bipyramids, edges with two equivalent SYbSm4 square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Sm3+ atoms. In the third S2- site, S2- is bonded to four Sm3+ and one Cu1+ atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent SYbSm4 square pyramids, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYbSm4 square pyramids, and edges with three SSm4Cu trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYbSm4 square pyramids, corners with four equivalent SSm4Cu trigonal bipyramids, edges with three equivalent SYbSm4 square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Yb3+, two equivalent Sm3+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1700772
title: Materials Data on LiMnPO4 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: 10.17188/1700773
title: Materials Data on BaMg6Fe by Materials Project

description: BaMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to eight Mg and two equivalent Fe atoms. There are a spread of Ba–Mg bond distances ranging from 3.26–3.60 Å. Both Ba–Fe bond lengths are 3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one Fe atom. Both Mg–Mg bond lengths are 3.15 Å. The Mg–Fe bond length is 2.78 Å. In the second Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.37 Å. Both Mg–Fe bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, one Mg, and two equivalent Fe atoms. The Mg–Mg bond length is 3.30 Å. Both Mg–Fe bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and eight Mg atoms. Fe is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1700775
title: Materials Data on La5AsPb3 by Materials Project

description: La5Pb3As crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent As atoms. There are a spread of La–Pb bond distances ranging from 3.40–4.00 Å. Both La–As bond lengths are 2.98 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. As is bonded to six equivalent La atoms to form face-sharing AsLa6 octahedra.
DOI: 10.17188/1700777
title: Materials Data on RbFeO2 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: 10.17188/1700778
title: Materials Data on Ca2LaMn2O7 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: 10.17188/1700780
title: Materials Data on Rb2TaAgF6 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: 10.17188/1700781
title: Materials Data on Zr(Zn10Co)2 by Materials Project

description: Zr(CoZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.01 Å) and twelve longer (3.06 Å) Zr–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Co cuboctahedra, and faces with six equivalent ZnZrZn10Co cuboctahedra. There are six shorter (2.47 Å) and six longer (2.72 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.75 Å. In the second Zn site, Zn is bonded to one Zr, one Co, and ten Zn atoms to form distorted ZnZrZn10Co cuboctahedra that share corners with fifteen equivalent ZnZrZn10Co cuboctahedra, edges with two equivalent ZnZrZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.
DOI: 10.17188/1700782
title: Materials Data on CrFe3Sb4 by Materials Project

description: CrFe3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent FeSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent FeSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–Sb bond lengths are 2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.64 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb3- atoms to form FeSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent FeSb6 octahedra, edges with six equivalent FeSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.60 Å) and three longer (2.62 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Fe3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe3+ atoms.
DOI: 10.17188/1700783
title: Materials Data on RbBi3 by Materials Project

description: RbBi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.36–3.71 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to four equivalent Rb and one Bi atom. The Bi–Bi bond length is 3.16 Å. In the second Bi site, Bi is bonded in a trigonal planar geometry to three equivalent Rb atoms.
DOI: 10.17188/1700784
title: Materials Data on Er3Ga8Ir3 by Materials Project

description: Er3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.23 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Er–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Er–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.
DOI: 10.17188/1700785
title: Materials Data on SmZnCo2 by Materials Project

description: SmCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine equivalent Co and three equivalent Zn atoms. There are six shorter (2.93 Å) and three longer (3.21 Å) Sm–Co bond lengths. All Sm–Zn bond lengths are 3.06 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve equivalent Co and six Zn atoms. All Sm–Co bond lengths are 3.29 Å. All Sm–Zn bond lengths are 2.98 Å. Co is bonded to five Sm, four equivalent Co, and three Zn atoms to form distorted CoSm5Zn3Co4 cuboctahedra that share corners with two equivalent ZnSm6Co6 cuboctahedra, corners with fifteen equivalent CoSm5Zn3Co4 cuboctahedra, edges with eight equivalent CoSm5Zn3Co4 cuboctahedra, faces with three equivalent ZnSm6Co6 cuboctahedra, and faces with eleven equivalent CoSm5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Co–Co bond lengths. There are a spread of Co–Zn bond distances ranging from 2.52–2.60 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. In the third Zn site, Zn is bonded to six equivalent Sm and six equivalent Co atoms to form ZnSm6Co6 cuboctahedra that share corners with twelve equivalent CoSm5Zn3Co4 cuboctahedra, edges with six equivalent ZnSm6Co6 cuboctahedra, and faces with eighteen equivalent CoSm5Zn3Co4 cuboctahedra.
DOI: 10.17188/1700788
title: Materials Data on TbDyAl4 by Materials Project

description: DyTbAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Al atoms. All Dy–Tb bond lengths are 3.41 Å. All Dy–Al bond lengths are 3.26 Å. Tb is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Tb–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Dy, three equivalent Tb, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1700791
title: Materials Data on DyUTe6 by Materials Project

description: UDyTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UDyTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.16–3.24 Å. Dy3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Dy–Te bond distances ranging from 3.23–3.26 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Dy3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Dy3+ atom. In the fifth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.
DOI: 10.17188/1700792
title: Materials Data on FeH4N2F5 by Materials Project

description: FeF5NNH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one FeF5N framework. In the FeF5N framework, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Fe–F bond distances ranging from 1.83–2.01 Å. N1- is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of N–F bond distances ranging from 2.60–3.14 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one N1- atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ and one N1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ and one N1- atom.
DOI: 10.17188/1700793
title: Materials Data on DyHoAl4 by Materials Project

description: HoDyAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Ho–Dy bond lengths are 3.40 Å. All Ho–Al bond lengths are 3.26 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Al atoms. All Dy–Al bond lengths are 3.26 Å. Al is bonded to three equivalent Ho, three equivalent Dy, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlDy3Ho3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1700794
title: Materials Data on Na3MnN2 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: 10.17188/1700795
title: Materials Data on Mn3Al3N5 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: 10.17188/1700797
title: Materials Data on Li5Fe7O12 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: 10.17188/1700798
title: Materials Data on CoTeMo by Materials Project

description: MoCoTe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to four equivalent Co and one Te atom. There are two shorter (2.40 Å) and two longer (2.82 Å) Mo–Co bond lengths. The Mo–Te bond length is 2.66 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Te atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Co–Te bond lengths. Te is bonded in a 5-coordinate geometry to one Mo and four equivalent Co atoms.
DOI: 10.17188/1700799
title: Materials Data on K2ScTlBr6 by Materials Project

description: (K)2ScTlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one ScTlBr6 framework. In the ScTlBr6 framework, Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Tl1+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.16 Å. Br1- is bonded in a linear geometry to one Sc3+ and one Tl1+ atom.