cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718630
title: Materials Data on RbPbF3 by Materials Project

description: RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.52 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.25–2.45 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.24–2.45 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1718632
title: Materials Data on VPbO2 by Materials Project

description: VPbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. V2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) V–O bond lengths. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.56–2.66 Å. O2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1718633
title: Materials Data on Ca3Co4O9 by Materials Project

description: Ca3Co4O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with eight equivalent CoO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.82 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and corners with four CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.99 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form distorted corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form corner-sharing OCa2Co2 tetrahedra. In the second O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Co2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted OCa2Co2 tetrahedra that share corners with seven OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and three Co3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Co3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCa2Co2 tetrahedra. In the eighth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form distorted OCa3Co tetrahedra that share corners with eight OCa2Co2 tetrahedra and edges with two OCa3Co tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OCa3Co tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Co3+ atoms.
DOI: 10.17188/1718634
title: Materials Data on LuWO5 by Materials Project

description: LuWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.40 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Lu and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one W atom. In the fourth O site, O is bonded in a linear geometry to one Lu and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Lu and one W atom.
DOI: 10.17188/1718635
title: Materials Data on Mg(CuN)3 by Materials Project

description: Mg(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form corner-sharing MgN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–N bond lengths are 2.07 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.07 Å. N3- is bonded to two equivalent Mg2+ and four equivalent Cu+2.33+ atoms to form a mixture of corner and edge-sharing NMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1718636
title: Materials Data on YbCoGe by Materials Project

description: YbCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ge atoms. There are a spread of Yb–Co bond distances ranging from 2.84–2.98 Å. There are a spread of Yb–Ge bond distances ranging from 2.98–3.10 Å. Co is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.48 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Co atoms.
DOI: 10.17188/1718637
title: Materials Data on PuZr4C5 by Materials Project

description: PuZr4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pu–C bond lengths are 2.41 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent PuC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.33 Å) and three longer (2.43 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.36 Å) and three longer (2.39 Å) Zr–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CPu3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second C4- site, C4- is bonded to six equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1718638
title: Materials Data on CdP2(H4O5)2 by Materials Project

description: CdP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. 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 O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1718640
title: Materials Data on Ce3Mg by Materials Project

description: MgCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ce atoms to form MgCe12 cuboctahedra that share corners with twelve equivalent MgCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve equivalent CeCe8Mg4 cuboctahedra. All Mg–Ce bond lengths are 3.40 Å. Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å.
DOI: 10.17188/1718641
title: Materials Data on Ba2ZrWO6 by Materials Project

description: Ba2ZrWO6 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 WO6 octahedra. All Ba–O bond lengths are 2.97 Å. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 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 W–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr2+, and one W6+ atom.
DOI: 10.17188/1718642
title: Materials Data on Ba2YInTe5 by Materials Project

description: Ba2YInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–4.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 2.99–3.24 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are one shorter (2.78 Å) and three longer (2.90 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted TeBa3Y2In octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2In octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.
DOI: 10.17188/1718644
title: Materials Data on Ti6H2O13 by Materials Project

description: H2Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.31 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one H1+ atom. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms.
DOI: 10.17188/1718645
title: Materials Data on Y2AgPd by Materials Project

description: Y2PdAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdAg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Ag atom. The Y–Pd bond length is 2.49 Å. The Y–Ag bond length is 2.94 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Ag is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1718646
title: Materials Data on Cd(CoO2)2 by Materials Project

description: Cd(CoO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Co3+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent CoO6 octahedra. There are four shorter (1.93 Å) and two longer (2.23 Å) Co–O bond lengths. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. All Cd–O bond lengths are 2.18 Å. O2- is bonded to three equivalent Co3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdCo3 tetrahedra.
DOI: 10.17188/1718647
title: Materials Data on CsTi8F33 by Materials Project

description: CsTi8F33 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve TiF6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Cs–F bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ti–F bond distances ranging from 1.76–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one CsF12 cuboctahedra and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–F bond distances ranging from 1.76–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form distorted TiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra and corners with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is three shorter (1.78 Å) and three longer (2.09 Å) Ti–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.
DOI: 10.17188/1718648
title: Materials Data on K2Mo(SO5)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: 10.17188/1718649
title: Materials Data on Cs2GdCl5 by Materials Project

description: Cs2GdCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.86 Å. Gd3+ is bonded to six Cl1- atoms to form corner-sharing GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Gd–Cl bond distances ranging from 2.60–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Gd3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Gd3+ atoms.