cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266513
title: Materials Data on Dy(SiNi5)2 by Materials Project

description: DyNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–3.07 Å. All Dy–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form NiDy2Si2Ni8 cuboctahedra that share corners with six equivalent SiDy2Ni10 cuboctahedra, corners with twelve NiDy2Si2Ni8 cuboctahedra, edges with four equivalent NiDy2Si2Ni8 cuboctahedra, edges with four equivalent SiDy2Ni10 cuboctahedra, faces with two equivalent SiDy2Ni10 cuboctahedra, and faces with twelve NiDy2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Dy, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Dy, eight Ni, and two equivalent Si atoms to form distorted NiDy2Si2Ni8 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with two equivalent SiDy2Ni10 cuboctahedra, edges with five NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with eleven NiDy2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Dy and ten Ni atoms to form distorted SiDy2Ni10 cuboctahedra that share corners with four equivalent SiDy2Ni10 cuboctahedra, corners with fourteen NiDy2Si2Ni8 cuboctahedra, edges with eight NiDy2Si2Ni8 cuboctahedra, faces with four equivalent SiDy2Ni10 cuboctahedra, and faces with ten NiDy2Si2Ni8 cuboctahedra.
DOI: 10.17188/1266514
title: Materials Data on Ho(SiNi5)2 by Materials Project

description: Ho(Ni5Si)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.88–3.06 Å. All Ho–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form NiHo2Si2Ni8 cuboctahedra that share corners with six equivalent SiHo2Ni10 cuboctahedra, corners with twelve NiHo2Si2Ni8 cuboctahedra, edges with four equivalent NiHo2Si2Ni8 cuboctahedra, edges with four equivalent SiHo2Ni10 cuboctahedra, faces with two equivalent SiHo2Ni10 cuboctahedra, and faces with twelve NiHo2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Ho, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form distorted NiHo2Si2Ni8 cuboctahedra that share corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with two equivalent SiHo2Ni10 cuboctahedra, edges with five NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with eleven NiHo2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Ho and ten Ni atoms to form distorted SiHo2Ni10 cuboctahedra that share corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with eight NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with ten NiHo2Si2Ni8 cuboctahedra.
DOI: 10.17188/1266515
title: Materials Data on Tm(SiNi5)2 by Materials Project

description: TmNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tm–Ni bond distances ranging from 2.87–3.06 Å. All Tm–Si bond lengths are 3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form NiTm2Si2Ni8 cuboctahedra that share corners with six equivalent SiTm2Ni10 cuboctahedra, corners with twelve NiTm2Si2Ni8 cuboctahedra, edges with four equivalent NiTm2Si2Ni8 cuboctahedra, edges with four equivalent SiTm2Ni10 cuboctahedra, faces with two equivalent SiTm2Ni10 cuboctahedra, and faces with twelve NiTm2Si2Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Tm, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.96 Å. Both Ni–Si bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form distorted NiTm2Si2Ni8 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with two equivalent SiTm2Ni10 cuboctahedra, edges with five NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with eleven NiTm2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Tm and ten Ni atoms to form distorted SiTm2Ni10 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with eight NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with ten NiTm2Si2Ni8 cuboctahedra.
DOI: 10.17188/1266517
title: Materials Data on HoCoSn2 by Materials Project

description: HoCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six Sn atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Ho–Co bond lengths. There are four shorter (3.10 Å) and two longer (3.26 Å) Ho–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sn atoms. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two equivalent Ho and two equivalent Sn atoms to form distorted corner-sharing SnHo2Sn2 tetrahedra. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Co atoms.
DOI: 10.17188/1266518
title: Materials Data on Cs2MgH12(SO7)2 by Materials Project

description: Cs2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.17 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.35 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1266520
title: Materials Data on CuHgSI by Materials Project

description: CuHgSI crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form corner-sharing CuS2I2 tetrahedra. Both Cu–S bond lengths are 2.28 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Cu–I bond lengths. Hg2+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Hg–S bond lengths. There are one shorter (3.25 Å) and one longer (3.34 Å) Hg–I bond lengths. S2- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form SCu2Hg2 trigonal pyramids that share corners with eight equivalent ICu2Hg2 tetrahedra and corners with four equivalent SCu2Hg2 trigonal pyramids. I1- is bonded to two equivalent Cu1+ and two equivalent Hg2+ atoms to form distorted ICu2Hg2 tetrahedra that share corners with four equivalent ICu2Hg2 tetrahedra and corners with eight equivalent SCu2Hg2 trigonal pyramids.
DOI: 10.17188/1266521
title: Materials Data on Ba11Sb10 by Materials Project

description: Ba11Sb10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.46–3.73 Å. In the second Ba2+ site, Ba2+ is bonded to eight Sb+2.20- atoms to form distorted BaSb8 hexagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, edges with four BaSb7 pentagonal bipyramids, a faceface with one BaSb8 hexagonal bipyramid, and faces with two equivalent BaSb7 pentagonal bipyramids. There are four shorter (3.70 Å) and four longer (4.00 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb8 hexagonal bipyramids, corners with seven BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, edges with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.51–3.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven Sb+2.20- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with four equivalent BaSb7 pentagonal bipyramids, an edgeedge with one BaSb8 hexagonal bipyramid, an edgeedge with one BaSb7 pentagonal bipyramid, a faceface with one BaSb8 hexagonal bipyramid, and faces with four BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.59–3.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–4.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.20- atoms. There are a spread of Ba–Sb bond distances ranging from 3.32–3.91 Å. There are six inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 6-coordinate geometry to eight Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.95 Å. In the sixth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sb+2.20- atom. The Sb–Sb bond length is 2.81 Å.
DOI: 10.17188/1266522
title: Materials Data on Mg3Rh by Materials Project

description: Mg3Rh crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.67 Å. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.70 Å. In the third Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Rh atoms. There are one shorter (2.73 Å) and two longer (2.84 Å) Mg–Rh bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rh atoms. There are one shorter (2.73 Å) and one longer (2.77 Å) Mg–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1266526
title: Materials Data on Li3ScN2 by Materials Project

description: Li3ScN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.09–2.41 Å. Sc3+ is bonded to four N3- atoms to form corner-sharing ScN4 tetrahedra. There are one shorter (2.11 Å) and three longer (2.12 Å) Sc–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a hexagonal bipyramidal geometry to six equivalent Li1+ and two equivalent Sc3+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to six equivalent Li1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1266527
title: Materials Data on Gd2Zn17 by Materials Project

description: Gd2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.12–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Gd and nine Zn atoms to form distorted ZnGd3Zn9 cuboctahedra that share corners with twenty-three ZnGd2Zn10 cuboctahedra, edges with ten ZnGd2Zn10 cuboctahedra, and faces with twenty ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.87 Å. In the second Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form distorted ZnGd2Zn10 cuboctahedra that share corners with twenty-four ZnGd2Zn10 cuboctahedra, edges with five ZnGd2Zn10 cuboctahedra, and faces with twenty-one ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form ZnGd2Zn10 cuboctahedra that share corners with twenty-two ZnGd2Zn10 cuboctahedra, edges with ten ZnGd3Zn9 cuboctahedra, and faces with eighteen ZnGd3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Gd and thirteen Zn atoms. The Zn–Zn bond length is 2.65 Å.
DOI: 10.17188/1266529
title: Materials Data on TlCr3S5 by Materials Project

description: TlCr3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.39 Å) and two longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.42 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. Tl1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.62 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Tl1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1266530
title: Materials Data on K2PaF7 by Materials Project

description: K2PaF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.04 Å. Pa5+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pa–F bond distances ranging from 2.18–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pa5+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Pa5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pa5+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Pa5+ atom.
DOI: 10.17188/1266531
title: Materials Data on Cs3GaSe3 by Materials Project

description: Cs3GaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.30 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.59–4.29 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.81 Å. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.54 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom.
DOI: 10.17188/1266532
title: Materials Data on Sc5Cl8 by Materials Project

description: Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.
DOI: 10.17188/1266533
title: Materials Data on Rb2NaAl3F12 by Materials Project

description: Rb2NaAl3F12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.22 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with six AlF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Na–F bond distances ranging from 2.28–2.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Al–F bond distances ranging from 1.78–1.87 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent NaF6 octahedra and corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one Al3+ atom.