cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704082
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first 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 2.71–2.84 Å. In the second 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 2.63–2.72 Å. In the third 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 2.69–2.87 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 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 2.70–3.01 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 2.74–3.06 Å. In the seventh 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 2.71–3.08 Å. In the eighth 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 2.74–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1704083
title: Materials Data on Er3Ni by Materials Project

description: Er3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Er3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted water-like geometry to two equivalent Ni atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Er–Ni bond lengths. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.72 Å) and one longer (2.79 Å) Er–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Er atoms.
DOI: 10.17188/1704084
title: Materials Data on Th2Si3Rh by Materials Project

description: Th2RhSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are six shorter (3.15 Å) and two longer (3.17 Å) Th–Si bond lengths. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.17–3.21 Å. Rh4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.37 Å) and two longer (2.42 Å) Rh–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to six Th4+, two equivalent Rh4+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a distorted single-bond geometry to six Th4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1704085
title: Materials Data on KLaTa2O7 by Materials Project

description: KLaTa2O7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (3.02 Å) K–O bond lengths. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.68–2.77 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.33 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded to four equivalent La3+ and two Ta5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1704086
title: Materials Data on MgCu2(SO4)2 by Materials Project

description: MgCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.07 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu1+, and one S6+ atom.
DOI: 10.17188/1704087
title: Materials Data on La2VFeO6 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: 10.17188/1704088
title: Materials Data on TmZnRh by Materials Project

description: TmRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are three shorter (2.88 Å) and two longer (2.92 Å) Tm–Rh bond lengths. Rh is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.68 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.
DOI: 10.17188/1704089
title: Materials Data on Li2MnBO4 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: 10.17188/1704090
title: Materials Data on Bi2Se2S by Materials Project

description: Bi2Se2S crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.90–3.54 Å. There are two shorter (2.71 Å) and one longer (2.98 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1704091
title: Materials Data on Dy2Te5 by Materials Project

description: Dy2Te5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Dy2Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Dy–Te bond distances ranging from 3.24–3.31 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Te+1.20- atoms. There are a spread of Dy–Te bond distances ranging from 3.19–3.33 Å. There are five inequivalent Te+1.20- sites. In the first Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.09 Å. In the second Te+1.20- site, Te+1.20- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Te+1.20- atoms. In the third Te+1.20- site, Te+1.20- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Te+1.20- atoms. All Te–Te bond lengths are 3.09 Å. In the fourth Te+1.20- site, Te+1.20- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fifth Te+1.20- site, Te+1.20- is bonded in a 5-coordinate geometry to five Dy3+ atoms.
DOI: 10.17188/1704092
title: Materials Data on Y5Sb3 by Materials Project

description: Y5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Y–Sb bond distances ranging from 3.09–3.53 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Y–Sb bond distances ranging from 3.02–3.53 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Y–Sb bond distances ranging from 3.01–3.33 Å. In the fourth Y site, Y is bonded to five Sb atoms to form distorted edge-sharing YSb5 square pyramids. There are a spread of Y–Sb bond distances ranging from 3.10–3.19 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Y atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1704093
title: Materials Data on YNiGe2 by Materials Project

description: YNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ge atoms. All Y–Ni bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.10–3.22 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Y, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ni atoms.
DOI: 10.17188/1704094
title: Materials Data on LuCuGe by Materials Project

description: LuCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing LuCu6Ge6 cuboctahedra. All Lu–Cu bond lengths are 3.02 Å. All Lu–Ge bond lengths are 3.02 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.42 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Cu atoms.
DOI: 10.17188/1704096
title: Materials Data on Mg2CrW3S8 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: 10.17188/1704097
title: Materials Data on CrPO5 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: 10.17188/1704098
title: Materials Data on Na2NiO2 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: 10.17188/1704099
title: Materials Data on PbC2S2(BrN2)2 by Materials Project

description: PbC2S2(N2Br)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one PbC2S2(N2Br)2 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Br1- atoms. There are one shorter (2.89 Å) and one longer (3.27 Å) Pb–S bond lengths. There are a spread of Pb–Br bond distances ranging from 2.79–3.14 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.46 Å. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.61 Å. In the third N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the fourth N1- site, N1- is bonded in a bent 150 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one N1- atom. In the second S2- site, S2- is bonded in a single-bond geometry to one N1- and one Br1- atom. The S–Br bond length is 3.41 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Pb2+, one N1-, and one S2- atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1704100
title: Materials Data on Li4MgCo3O8 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: 10.17188/1704101
title: Materials Data on Li3Dy3(TeO6)2 by Materials Project

description: Li3Dy3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.90 Å. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.48 Å) Dy–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Dy3+, and one Te6+ atom.
DOI: 10.17188/1704103
title: Materials Data on Tm6Al43V4 by Materials Project

description: Tm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one V, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–V bond length is 3.46 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.45 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTm2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tm and ten Al atoms to form distorted VTm2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTm2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent VTm2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1704104
title: Materials Data on Tb3Ag by Materials Project

description: Tb3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four equivalent Ag atoms. All Tb–Ag bond lengths are 3.39 Å. Ag is bonded to twelve equivalent Tb atoms to form a mixture of corner and face-sharing AgTb12 cuboctahedra.
DOI: 10.17188/1704105
title: Materials Data on LuRe2 by Materials Project

description: LuRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Lu–Re bond distances ranging from 3.12–3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Lu and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReLu6Re6 cuboctahedra. All Re–Re bond lengths are 2.71 Å. In the second Re site, Re is bonded to six equivalent Lu and six Re atoms to form a mixture of face, edge, and corner-sharing ReLu6Re6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.78 Å) Re–Re bond lengths.
DOI: 10.17188/1704106
title: Materials Data on Rb3Zr6BeCl15 by Materials Project

description: Rb3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.78 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.76 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClRb4Zr2 octahedra and edges with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.77 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.78 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.74 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms. In the second Cl site, Cl is bonded to four Rb and two equivalent Zr atoms to form distorted ClRb4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClRb4Zr2 octahedra, corners with two equivalent ClRb2Zr2 trigonal pyramids, and faces with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two Rb and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Rb and two Zr atoms. In the fifth Cl site, Cl is bonded to two Rb and two Zr atoms to form distorted ClRb2Zr2 trigonal pyramids that share a cornercorner with one ClRb4Zr2 octahedra, a cornercorner with one ClRb2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClRb4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one Rb and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms.