cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653700
title: Materials Data on CeAsO4F by Materials Project

description: CeAsO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.66 Å. There are one shorter (2.27 Å) and one longer (2.40 Å) Ce–F bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one As5+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1653701
title: Materials Data on KSn3 by Materials Project

description: KSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Sn atoms to form a mixture of distorted face and corner-sharing KSn12 cuboctahedra. There are six shorter (3.63 Å) and six longer (3.80 Å) K–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to four equivalent K and six equivalent Sn atoms. All Sn–Sn bond lengths are 3.20 Å.
DOI: 10.17188/1653702
title: Materials Data on RbLa2C6N6ClO6 by Materials Project

description: RbLa2C6N6O6Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.01 Å. La3+ is bonded in a 10-coordinate geometry to three equivalent N3-, six equivalent O2-, and one Cl1- atom. All La–N bond lengths are 2.77 Å. There are three shorter (2.62 Å) and three longer (2.64 Å) La–O bond lengths. The La–Cl bond length is 2.91 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. N3- is bonded in a distorted bent 120 degrees geometry to one La3+ and two equivalent C4+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent La3+, and one C4+ atom. Cl1- is bonded in a linear geometry to two equivalent La3+ atoms.
DOI: 10.17188/1653706
title: Materials Data on Co4Te3N2 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: 10.17188/1653707
title: Materials Data on PtC8(SF3)4 by Materials Project

description: PtC6(S2F3)2(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and two PtC6(S2F3)2 clusters. In each PtC6(S2F3)2 cluster, Pt2- is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Pt–S bond lengths. There are three inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. In the second C+2.75+ site, C+2.75+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. In the third C+2.75+ site, C+2.75+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Pt2- and one C+2.75+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Pt2-, one C+2.75+, and one F1- atom. The S–F bond length is 2.78 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.75+ atom.
DOI: 10.17188/1653708
title: Materials Data on K2P2PdO7 by Materials Project

description: K2PdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.25 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pd2+, and one P5+ atom.
DOI: 10.17188/1653709
title: Materials Data on MgAu4Se4(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: 10.17188/1653710
title: Materials Data on Ba2ZrTiO6 by Materials Project

description: Ba2ZrTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. All Ba–O bond lengths are 2.93 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.14 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1653711
title: Materials Data on Gd(BO2)6 by Materials Project

description: Gd(BO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Gd and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Gd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Gd and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1653712
title: Materials Data on Mg3ZnO4 by Materials Project

description: Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.13 Å) and five longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Zn2+ atoms to form OMg2Zn4 octahedra that share corners with six OMg2Zn4 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg2Zn4 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653713
title: Materials Data on K(CrS2)2 by Materials Project

description: K(CrS2)2 crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one K(CrS2)2 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.09 Å. Cr+3.50+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.35 Å) and three longer (2.46 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cr+3.50+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SK3Cr3 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1653714
title: Materials Data on Li2FeBr4 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: 10.17188/1653715
title: Materials Data on Er2Al3Co by Materials Project

description: Er2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Co, and nine equivalent Al atoms. There are one shorter (3.26 Å) and three longer (3.30 Å) Er–Er bond lengths. All Er–Co bond lengths are 3.18 Å. There are three shorter (3.08 Å) and six longer (3.17 Å) Er–Al bond lengths. Co is bonded to six equivalent Er and six equivalent Al atoms to form CoEr6Al6 cuboctahedra that share corners with six equivalent CoEr6Al6 cuboctahedra, corners with twelve equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent CoEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Er, two equivalent Co, and four equivalent Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al4Co2 cuboctahedra, faces with six equivalent CoEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1653716
title: Materials Data on Y2V10O53 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: 10.17188/1653717
title: Materials Data on Mg2Ti3WS8 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: 10.17188/1653718
title: Materials Data on TbThRe4 by Materials Project

description: ThTbRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Tb, and twelve Re atoms. All Th–Th bond lengths are 3.33 Å. The Th–Tb bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.18–3.30 Å. Tb is bonded in a 12-coordinate geometry to one Th, three equivalent Tb, and twelve Re atoms. All Tb–Tb bond lengths are 3.33 Å. All Tb–Re bond lengths are 3.18 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Tb and six equivalent Re atoms to form ReTb6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTb6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReTb3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReTb6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Tb, and six Re atoms to form ReTb3Th3Re6 cuboctahedra that share corners with eighteen ReTb6Re6 cuboctahedra, edges with six equivalent ReTb3Th3Re6 cuboctahedra, and faces with eighteen ReTb6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Re–Re bond lengths.
DOI: 10.17188/1653719
title: Materials Data on Li17Si4 by Materials Project

description: Li17Si4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are a spread of Li–Li bond distances ranging from 2.43–2.66 Å. There are one shorter (2.74 Å) and three longer (2.95 Å) Li–Si bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–2.88 Å. All Li–Si bond lengths are 2.78 Å. In the third Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. The Li–Li bond length is 2.88 Å. There are one shorter (2.60 Å) and one longer (2.63 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.67 Å) and three longer (2.70 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are a spread of Li–Si bond distances ranging from 2.64–2.92 Å. In the sixth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the seventh Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.70 Å. In the eighth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are a spread of Li–Li bond distances ranging from 2.48–2.69 Å. There are a spread of Li–Si bond distances ranging from 2.75–2.99 Å. In the ninth Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. There are one shorter (2.75 Å) and three longer (2.78 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Si bond lengths are 2.68 Å. In the eleventh Li site, Li is bonded in a 3-coordinate geometry to four Li and three Si atoms. There are two shorter (2.70 Å) and one longer (2.78 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Li–Si bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are one shorter (2.70 Å) and two longer (2.82 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 2-coordinate geometry to thirteen Li atoms.
DOI: 10.17188/1653720
title: Materials Data on Sr(Cd2Pt)2 by Materials Project

description: Sr(PtCd2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr is bonded to six equivalent Pt atoms to form a mixture of distorted edge and corner-sharing SrPt6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (3.34 Å) and four longer (3.45 Å) Sr–Pt bond lengths. Pt is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Cd atoms. There are two shorter (2.81 Å) and four longer (2.82 Å) Pt–Cd bond lengths. Cd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt atoms.
DOI: 10.17188/1653723
title: Materials Data on MgTe4Pb6(BrO3)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: 10.17188/1653724
title: Materials Data on HoMgGa by Materials Project

description: MgHoGa 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 corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Mg–Ga bond lengths. Ho is bonded in a 5-coordinate geometry to five Ga atoms. All Ho–Ga bond lengths are 3.09 Å. 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 Ho atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.
DOI: 10.17188/1653725
title: Materials Data on Pr6OsI10 by Materials Project

description: Pr6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five I atoms to form a mixture of distorted edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Os bond length is 2.71 Å. There are a spread of Pr–I bond distances ranging from 3.17–3.58 Å. In the second Pr site, Pr is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Os bond length is 2.93 Å. There are a spread of Pr–I bond distances ranging from 3.11–3.41 Å. In the third Pr site, Pr is bonded to one Os and five I atoms to form a mixture of edge and corner-sharing PrOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Os bond length is 2.91 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.45 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Pr atoms. In the second I site, I is bonded in a T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the fourth I site, I is bonded in a see-saw-like geometry to four Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1653726
title: Materials Data on K2HgAuBr6 by Materials Project

description: K2AuHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All K–Br bond lengths are 3.91 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.70 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.82 Å. Br1- is bonded to four equivalent K1+, one Au2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK4HgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1653727
title: Materials Data on Ce8GaPd24 by Materials Project

description: Ce8Pd24Ga crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one GaPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 2.98–3.02 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent Ce and one Ga atom. The Pd–Ga bond length is 2.47 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. Ga is bonded to six equivalent Pd atoms to form GaPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1653728
title: Materials Data on Sr2LiAl by Materials Project

description: LiSr2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Al ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.61 Å. Sr is bonded in a linear geometry to one Li and one Al atom. The Sr–Al bond length is 3.08 Å. Al is bonded in a linear geometry to two equivalent Sr atoms.