cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707909
title: Materials Data on LiBeSb by Materials Project

description: LiBeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with four equivalent BeSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 2.95 Å. Be2+ is bonded to four equivalent Sb3- atoms to form BeSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Be–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Be2+ atoms.
DOI: 10.17188/1707910
title: Materials Data on CaLa(CoO3)2 by Materials Project

description: CaLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ca–O bond lengths are 2.69 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.69 Å. Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1707911
title: Materials Data on K3Mo4(P2O11)2 by Materials Project

description: K3Mo4(P2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 2.03–2.09 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.70–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo+5.25+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+5.25+, and one P5+ atom.
DOI: 10.17188/1707913
title: Materials Data on Zr2RePt by Materials Project

description: Zr2RePt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RePt ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Re and one Pt atom. The Zr–Re bond length is 2.35 Å. The Zr–Pt bond length is 2.54 Å. Re is bonded in a linear geometry to two equivalent Zr atoms. Pt is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1707914
title: Materials Data on ZrTi2(PbO3)3 by Materials Project

description: ZrTi2(PbO3)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.52 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.93 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zr4+ and four equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.
DOI: 10.17188/1707915
title: Materials Data on LiNiPO4 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: 10.17188/1707916
title: Materials Data on Pr3Ge13Os4 by Materials Project

description: Pr3Os4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Os and twelve equivalent Ge atoms. All Pr–Os bond lengths are 3.25 Å. There are eight shorter (3.26 Å) and four longer (3.28 Å) Pr–Ge bond lengths. Os is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Os–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1707918
title: Materials Data on CaMg3 by Materials Project

description: Mg3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing CaMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.41 Å) Ca–Mg bond lengths. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and six equivalent Mg atoms. There are two shorter (3.28 Å) and four longer (3.29 Å) Mg–Mg bond lengths.
DOI: 10.17188/1707919
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are one shorter (2.70 Å) and four longer (2.72 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the fourth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.82 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.14 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.79 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.49 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to two Mg and two equivalent Si atoms.
DOI: 10.17188/1707920
title: Materials Data on Cs2YTlCl6 by Materials Project

description: Cs2YTlCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent YCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 4.07 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.10 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Tl1+ atom.
DOI: 10.17188/1707921
title: Materials Data on Li2FeF4 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: 10.6084/m9.figshare.13681750
title: Checklist of Angiosperms in the Restingas of Pará state, Brazil, with comments on floristic affinities and phytophysiognomies - Supplementary Material

description: List of angiosperms in restingas of Pará state, Brazil.
DOI: 10.17188/1707922
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.17 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.20 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.16 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.87 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.36 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1707924
title: Materials Data on Li2NiO2F 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: 10.17188/1707925
title: Materials Data on Mo6H2N2Cl14O by Materials Project

description: (Mo3NCl7)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Mo3NCl7 framework. In the Mo3NCl7 framework, there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.62 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.34–2.56 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All N–Cl bond lengths are 3.54 Å. In the second N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.33 Å) and two longer (3.35 Å) N–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and one N3- atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and three N3- atoms.
DOI: 10.17188/1707926
title: Materials Data on Ho2MgS4 by Materials Project

description: MgHo2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent HoS6 pentagonal pyramids and a faceface with one HoS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.34–2.47 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–3.23 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form distorted HoS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent HoS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Ho–S bond distances ranging from 2.57–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Ho3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Ho3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms.
DOI: 10.17188/1707927
title: Materials Data on K3Ge by Materials Project

description: K3Ge is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing KK4Ge4 tetrahedra. All K–K bond lengths are 3.73 Å. All K–Ge bond lengths are 3.73 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1707928
title: Materials Data on AlH10C4NCl2 by Materials Project

description: AlC4NH10Cl2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlC4NH10Cl2 clusters. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing AlN2Cl2 tetrahedra. Both Al–N bond lengths are 1.96 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing AlN2Cl2 tetrahedra. Both Al–N bond lengths are 1.97 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Al–Cl bond lengths. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a 4-coordinate geometry to one C2-, one N3-, and two H1+ atoms. The C–C bond length is 1.53 Å. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to one C2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded in a 4-coordinate geometry to one C2-, one N3-, and two H1+ atoms. The C–C bond length is 1.53 Å. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded in a distorted trigonal non-coplanar geometry to one C2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded to two Al3+ and two C2- atoms to form edge-sharing NAl2C2 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1707931
title: Materials Data on Cs3Y2Cl9 by Materials Project

description: Cs3Y2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent YCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.99 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one YCl6 octahedra. There are three shorter (2.57 Å) and three longer (2.76 Å) Y–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms.