cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268429
title: Materials Data on Ce(InPt)2 by Materials Project

description: CePt2In2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Ce–Pt bond distances ranging from 2.92–3.23 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.57 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.95–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce and six In atoms. There are four shorter (2.82 Å) and two longer (2.95 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to three Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.87–2.96 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.71–2.83 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to three equivalent Ce and three equivalent In atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Pt–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to three equivalent Ce and five Pt atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one Ce and six Pt atoms.
DOI: 10.17188/1268430
title: Materials Data on MnSb by Materials Project

description: MnSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, corner, and face-sharing MnSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–Sb bond lengths are 2.75 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1268431
title: Materials Data on V2Cu5(HO3)4 (SG: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: 10.17188/1268432
title: Materials Data on GdMgGa by Materials Project

description: GdMgGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Mg–Ga bond lengths. Gd is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.13 Å) and four longer (3.14 Å) Gd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.
DOI: 10.17188/1268433
title: Materials Data on Mg3Re by Materials Project

description: Mg3Re is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Re atoms to form distorted MgMg8Re4 cuboctahedra that share corners with twelve equivalent MgMg8Re4 cuboctahedra, edges with eight equivalent ReMg12 cuboctahedra, edges with sixteen equivalent MgMg8Re4 cuboctahedra, faces with four equivalent ReMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Re4 cuboctahedra. All Mg–Mg bond lengths are 2.94 Å. All Mg–Re bond lengths are 2.94 Å. Re is bonded to twelve equivalent Mg atoms to form ReMg12 cuboctahedra that share corners with twelve equivalent ReMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Re4 cuboctahedra, faces with six equivalent ReMg12 cuboctahedra, and faces with twelve equivalent MgMg8Re4 cuboctahedra.
DOI: 10.17188/1268434
title: Materials Data on Li2BiS2 by Materials Project

description: Li2BiS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Bi2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.84 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi2+ atoms.
DOI: 10.17188/1268435
title: Materials Data on SmErRh2 by Materials Project

description: ErSmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.99 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Sm–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sm atoms.
DOI: 10.17188/1268436
title: Materials Data on Li7Ni5O12 (SG:5) 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: 10.17188/1268451
title: Materials Data on NiHg4 by Materials Project

description: NiHg4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ni–Hg bond lengths are 2.68 Å. Hg is bonded in a distorted linear geometry to two equivalent Ni and six equivalent Hg atoms. All Hg–Hg bond lengths are 3.09 Å.
DOI: 10.17188/1268452
title: Materials Data on Eu2SeO2 by Materials Project

description: Eu2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Eu–Se bond lengths are 3.11 Å. There are three shorter (2.34 Å) and one longer (2.38 Å) Eu–O bond lengths. Se2- is bonded in a 6-coordinate geometry to six equivalent Eu3+ atoms. O2- is bonded to four equivalent Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1268453
title: Materials Data on TbNiO3 (SG:62) 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: 10.17188/1268454
title: Materials Data on Dy4InRh by Materials Project

description: Dy4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 2.82 Å. Both Dy–In bond lengths are 3.50 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 3.48 Å. Both Dy–In bond lengths are 3.24 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Dy–Rh bond lengths are 2.84 Å. All Dy–In bond lengths are 3.44 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms. In is bonded in a 12-coordinate geometry to nine Dy and three equivalent In atoms. All In–In bond lengths are 3.20 Å.
DOI: 10.17188/1268455
title: Materials Data on YPaTc2 by Materials Project

description: PaYTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.97 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Y–Tc bond lengths are 2.97 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Y3+ atoms.
DOI: 10.17188/1268456
title: Materials Data on PH3PbCO3 by Materials Project

description: PbCPH3O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PCO3 tetrahedra, edges with three equivalent PbO6 pentagonal pyramids, and an edgeedge with one PCO3 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1268457
title: Materials Data on BC by Materials Project

description: BC1 is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent C3- atoms to form corner-sharing BC4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.68 Å) B–C bond length. C3- is bonded to four equivalent B3+ atoms to form corner-sharing CB4 tetrahedra.
DOI: 10.17188/1268458
title: Materials Data on ZrBrN by Materials Project

description: ZrNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrNBr sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. Both Zr–Br bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Zr4+ atoms.
DOI: 10.17188/1268459
title: Materials Data on RbBiAs6H24C8(S6N)2 by Materials Project

description: RbBi(AsS2)6(N(CH3)4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six tetramethylammonium molecules and one RbBi(AsS2)6 framework. In the RbBi(AsS2)6 framework, Rb1+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.50 Å. Bi3+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Bi–S bond lengths are 2.87 Å. As3- is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.22 Å) and two longer (2.35 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent As3- atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Bi3+ and one As3- atom.
DOI: 10.17188/1268460
title: Materials Data on LiCu2Si by Materials Project

description: LiCu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent Cu+1.50+ and six equivalent Si4- atoms. All Li–Cu bond lengths are 2.48 Å. All Li–Si bond lengths are 2.86 Å. Cu+1.50+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Si4- atoms. All Cu–Si bond lengths are 2.48 Å. Si4- is bonded in a 8-coordinate geometry to six equivalent Li1+ and eight equivalent Cu+1.50+ atoms.
DOI: 10.17188/1268461
title: Materials Data on SbBr3 by Materials Project

description: SbBr3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four antimony tribromide molecules. Sb3+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are one shorter (2.55 Å) and two longer (2.56 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1268462
title: Materials Data on LiZnO2 by Materials Project

description: LiZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.15 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.08 Å. O is bonded to three equivalent Li and three equivalent Zn atoms to form a mixture of edge and corner-sharing OLi3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1268463
title: Materials Data on Ag3Rh by Materials Project

description: RhAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Ag atoms to form RhAg12 cuboctahedra that share corners with twelve equivalent RhAg12 cuboctahedra, edges with twenty-four equivalent AgAg8Rh4 cuboctahedra, faces with six equivalent RhAg12 cuboctahedra, and faces with twelve equivalent AgAg8Rh4 cuboctahedra. All Rh–Ag bond lengths are 2.88 Å. Ag is bonded to four equivalent Rh and eight equivalent Ag atoms to form AgAg8Rh4 cuboctahedra that share corners with twelve equivalent AgAg8Rh4 cuboctahedra, edges with eight equivalent RhAg12 cuboctahedra, edges with sixteen equivalent AgAg8Rh4 cuboctahedra, faces with four equivalent RhAg12 cuboctahedra, and faces with fourteen equivalent AgAg8Rh4 cuboctahedra. All Ag–Ag bond lengths are 2.88 Å.
DOI: 10.17188/1268464
title: Materials Data on CaBeO3 by Materials Project

description: CaBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Ca–O bond lengths are 2.56 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.81 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Be atoms.
DOI: 10.17188/1268466
title: Materials Data on LiUP(H4O5)2 by Materials Project

description: Li(H2O)4UPO6 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two Li(H2O)4 clusters and one UPO6 sheet oriented in the (0, 0, 1) direction. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the UPO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.31 Å) U–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1268467
title: Materials Data on GaN by Materials Project

description: GaN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form corner-sharing GaN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. N3- is bonded to four equivalent Ga3+ atoms to form corner-sharing NGa4 tetrahedra.
DOI: 10.17188/1268468
title: Materials Data on CaCdPb by Materials Project

description: CaCdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to six equivalent Cd and five Pb atoms. There are two shorter (3.50 Å) and four longer (3.77 Å) Ca–Cd bond lengths. There are one shorter (3.34 Å) and four longer (3.36 Å) Ca–Pb bond lengths. Cd is bonded in a 4-coordinate geometry to six equivalent Ca and four Pb atoms. There are two shorter (3.00 Å) and two longer (3.11 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Ca and six equivalent Cd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cd atoms.
DOI: 10.17188/1268469
title: Materials Data on Ti2ReTc by Materials Project

description: Ti2ReTc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Tc atoms. All Ti–Re bond lengths are 2.70 Å. All Ti–Tc bond lengths are 2.70 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Tc is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1268470
title: Materials Data on AlN by Materials Project

description: AlN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Al3+ is bonded to four equivalent N3- atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. N3- is bonded to four equivalent Al3+ atoms to form corner-sharing NAl4 tetrahedra.
DOI: 10.17188/1268471
title: Materials Data on YMn2 by Materials Project

description: YMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Mn atoms. All Y–Y bond lengths are 3.14 Å. All Y–Mn bond lengths are 3.00 Å. Mn is bonded to six equivalent Y and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnY6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.56 Å.
DOI: 10.17188/1268472
title: Materials Data on Nb3Al by Materials Project

description: Nb3Al crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to ten equivalent Nb and four equivalent Al atoms. There are two shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.92 Å. Al is bonded to twelve equivalent Nb atoms to form a mixture of edge and face-sharing AlNb12 cuboctahedra.
DOI: 10.17188/1268473
title: Materials Data on NdSnAu by Materials Project

description: NdAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.10 Å) and three longer (3.69 Å) Nd–Au bond lengths. There are three shorter (3.26 Å) and three longer (3.48 Å) Nd–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Sn atoms. There are three shorter (2.86 Å) and one longer (3.14 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Au atoms.
DOI: 10.17188/1268475
title: Materials Data on U2AuF11 by Materials Project

description: U2AuF11 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.31 Å. Au1- is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U6+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one U6+ and one Au1- atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent U6+ atoms.
DOI: 10.17188/1268476
title: Materials Data on Ho(SiRu)2 by Materials Project

description: HoRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.21 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1268477
title: Materials Data on Cs2NaScF6 by Materials Project

description: Cs2NaScF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Cs–F bond lengths are 3.19 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.44 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.06 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sc3+ atom.