cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674428
title: Materials Data on Ba4GaSn3 by Materials Project

description: Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Ba–Ga bond length is 3.73 Å. There are four shorter (3.64 Å) and two longer (3.76 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ba–Ga bond lengths are 3.73 Å. There are four shorter (3.66 Å) and one longer (3.71 Å) Ba–Sn bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ba–Ga bond lengths are 3.65 Å. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–Sn bond lengths. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Sn atoms. There are four shorter (3.64 Å) and three longer (3.76 Å) Ba–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms.
DOI: 10.17188/1674429
title: Materials Data on Ba2Ho2Co4O11 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: 10.17188/1674430
title: Materials Data on LiDyF2 by Materials Project

description: LiDyF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.50 Å. Dy is bonded to six equivalent F atoms to form distorted edge-sharing DyF6 octahedra. There are two shorter (2.35 Å) and four longer (2.38 Å) Dy–F bond lengths. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Dy atoms.
DOI: 10.17188/1674431
title: Materials Data on K3Gd(AsS4)2 by Materials Project

description: K3Gd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.60 Å. In the second K1+ site, K1+ is bonded in a distorted square co-planar geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.84 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.50 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–3.10 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, two equivalent Gd3+, and one As5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Gd3+, and one As5+ atom. In the third S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted corner and edge-sharing SK4As square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Gd3+, and one As5+ atom.
DOI: 10.17188/1674432
title: Materials Data on Mg14CdC by Materials Project

description: Mg14CdC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.38 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Cd, and one C atom. Both Mg–Mg bond lengths are 2.98 Å. There are one shorter (3.12 Å) and one longer (3.26 Å) Mg–Cd bond lengths. The Mg–C bond length is 2.29 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (2.97 Å) and two longer (3.05 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, one Cd, and one C atom. There are one shorter (3.20 Å) and one longer (3.38 Å) Mg–Mg bond lengths. The Mg–Cd bond length is 3.00 Å. The Mg–C bond length is 2.52 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Cd atom. The Mg–Cd bond length is 3.03 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Cd, and one C atom. The Mg–Cd bond length is 3.11 Å. The Mg–C bond length is 2.50 Å. Cd is bonded to twelve Mg atoms to form corner-sharing CdMg12 cuboctahedra. C is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1674434
title: Materials Data on YBN2 by Materials Project

description: YBN2 is beta beryllia-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Y–N bond lengths are 2.20 Å. B3+ is bonded to four equivalent N3- atoms to form corner-sharing BN4 tetrahedra. All B–N bond lengths are 1.74 Å. N3- is bonded to two equivalent Y3+ and two equivalent B3+ atoms to form corner-sharing NY2B2 tetrahedra.
DOI: 10.17188/1674436
title: Materials Data on NaLi5Ti3Cr3(PO4)9 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: 10.17188/1674437
title: Materials Data on P3Pb5BrO12 by Materials Project

description: Pb5(PO4)3Br crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. Both Pb–Br bond lengths are 3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.66–2.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BrPb6O6 cuboctahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.39 Å. Br1- is bonded to six equivalent Pb2+ and six equivalent O2- atoms to form distorted BrPb6O6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BrPb6O6 cuboctahedra.
DOI: 10.17188/1674439
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1674440
title: Materials Data on BaCu(SiO3)2 by Materials Project

description: BaCuSi2O6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.38 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1674441
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.75–3.30 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1674442
title: Materials Data on Ta(Mo2S5)2 by Materials Project

description: Ta(Mo2S5)2 is Molybdenite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta(Mo2S5)2 sheet oriented in the (0, 1, 0) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share edges with six MoS6 pentagonal pyramids. There are two shorter (2.45 Å) and four longer (2.46 Å) Ta–S bond lengths. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share edges with two equivalent TaS6 pentagonal pyramids and edges with four MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.43 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six S2- atoms to form distorted MoS6 pentagonal pyramids that share an edgeedge with one TaS6 pentagonal pyramid and edges with five MoS6 pentagonal pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.43 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta3+ and two Mo+4.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+4.25+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ta3+ and two equivalent Mo+4.25+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta3+ and two equivalent Mo+4.25+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta3+ and two Mo+4.25+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+4.25+ atoms.
DOI: 10.17188/1674443
title: Materials Data on ScAgPd2 by Materials Project

description: ScPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScPd2Ag ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.21 Å. Pd is bonded in a linear geometry to one Sc and one Ag atom. The Pd–Ag bond length is 2.67 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1674444
title: Materials Data on Li2TiCrO4 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: 10.17188/1674445
title: Materials Data on Li2Mg11(WO4)12 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: 10.17188/1674447
title: Materials Data on TlIn2GaTe4 by Materials Project

description: TlIn2GaTe4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) Tl–Te bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share edges with two equivalent GaTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In2+ site, In2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.58 Å) and four longer (3.71 Å) In–Te bond lengths. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent InTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, three In2+, and one Ga3+ atom.
DOI: 10.17188/1674448
title: Materials Data on NbCr3(AgS4)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: 10.17188/1674449
title: Materials Data on AlCu(WO4)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: 10.17188/1674450
title: Materials Data on Li2NiPO4F 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: 10.17188/1674451
title: Materials Data on Al3GePd4 by Materials Project

description: Pd4Al3Ge is beta-prime palladium aluminum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to six equivalent Al and one Ge atom. There are three shorter (2.63 Å) and three longer (2.66 Å) Pd–Al bond lengths. The Pd–Ge bond length is 2.57 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent Ge atoms. There are a spread of Pd–Al bond distances ranging from 2.59–2.71 Å. There are one shorter (2.61 Å) and one longer (2.70 Å) Pd–Ge bond lengths. Al is bonded in a 7-coordinate geometry to seven Pd atoms. Ge is bonded in a 7-coordinate geometry to seven Pd atoms.
DOI: 10.17188/1674452
title: Materials Data on Y2CdIr by Materials Project

description: Y2IrCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2IrCd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ir and one Cd atom. The Y–Ir bond length is 2.44 Å. The Y–Cd bond length is 3.25 Å. Ir is bonded in a linear geometry to two equivalent Y atoms. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1674453
title: Materials Data on LiCu3 by Materials Project

description: LiCu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Cu atoms to form a mixture of corner and face-sharing LiCu12 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.57 Å) Li–Cu bond lengths. Cu is bonded in a distorted see-saw-like geometry to four equivalent Li atoms.
DOI: 10.17188/1674454
title: Materials Data on LiAu4Se4(ClO3)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: 10.17188/1674455
title: Materials Data on Mn3CrO8 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: 10.17188/1674456
title: Materials Data on Ba7(Al3Te8)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: 10.17188/1674457
title: Materials Data on Co3I by Materials Project

description: Co3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Co and four equivalent I atoms to form distorted CoCo4I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with sixteen CoCo4I4 cuboctahedra, edges with four equivalent ICo12 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, and faces with six equivalent CoCo4I4 cuboctahedra. All Co–Co bond lengths are 2.67 Å. All Co–I bond lengths are 2.67 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent I atoms to form distorted CoCo8I4 cuboctahedra that share corners with eight equivalent ICo12 cuboctahedra, corners with twenty CoCo4I4 cuboctahedra, edges with sixteen CoCo4I4 cuboctahedra, faces with four equivalent CoCo8I4 cuboctahedra, and faces with six equivalent ICo12 cuboctahedra. All Co–I bond lengths are 2.69 Å. I is bonded to twelve Co atoms to form ICo12 cuboctahedra that share corners with four equivalent ICo12 cuboctahedra, corners with twenty-four CoCo4I4 cuboctahedra, edges with eight equivalent CoCo4I4 cuboctahedra, edges with eight equivalent ICo12 cuboctahedra, faces with four equivalent ICo12 cuboctahedra, and faces with six equivalent CoCo8I4 cuboctahedra.
DOI: 10.17188/1674458
title: Materials Data on Ge(SeO3)2 by Materials Project

description: Ge(SeO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ge4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ge–O bond lengths are 1.92 Å. Se4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one Se4+ atom.
DOI: 10.17188/1674459
title: Materials Data on SrLaCuSe3 by Materials Project

description: SrCuLaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with three equivalent LaSe7 pentagonal bipyramids, corners with four equivalent CuSe4 tetrahedra, edges with five equivalent LaSe7 pentagonal bipyramids, edges with six equivalent SrSe7 pentagonal bipyramids, and edges with three equivalent CuSe4 tetrahedra. There are a spread of Sr–Se bond distances ranging from 3.10–3.32 Å. La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with four equivalent LaSe7 pentagonal bipyramids, edges with two equivalent LaSe7 pentagonal bipyramids, edges with five equivalent SrSe7 pentagonal bipyramids, edges with four equivalent CuSe4 tetrahedra, and faces with two equivalent LaSe7 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.08–3.15 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with three equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent LaSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Sr2+, four equivalent La3+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeSrLa4Cu octahedra. The corner-sharing octahedral tilt angles are 24°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, one La3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent La3+, and one Cu1+ atom.
DOI: 10.17188/1674461
title: Materials Data on Nd3Os by Materials Project

description: Nd3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to three equivalent Os atoms. There are a spread of Nd–Os bond distances ranging from 2.91–3.39 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.86 Å) and one longer (2.92 Å) Nd–Os bond lengths. Os is bonded in a 6-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1674463
title: Materials Data on SrTmO3 by Materials Project

description: SrTmO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TmO6 octahedra. All Sr–O bond lengths are 3.05 Å. Tm is bonded to six equivalent O atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.16 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Tm atoms.
DOI: 10.17188/1674464
title: Materials Data on CsEuO3 by Materials Project

description: CsEuO3 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 EuO6 octahedra. All Cs–O bond lengths are 3.25 Å. Eu is bonded to six equivalent O atoms to form EuO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.30 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Eu atoms.
DOI: 10.17188/1674465
title: Materials Data on Zn3RhF6 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