cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740539
title: Materials Data on Rb3Y(PO4)2 by Materials Project

description: Rb3Y(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.78 Å) and six longer (2.95 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent YO6 octahedra. There are six shorter (3.27 Å) and six longer (3.40 Å) Rb–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Y–O bond lengths are 2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one P5+ atom.
DOI: 10.17188/1740540
title: Materials Data on Er2CuIr by Materials Project

description: Er2IrCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Cu atoms. All Er–Ir bond lengths are 2.96 Å. All Er–Cu bond lengths are 2.96 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1740541
title: Materials Data on Ca2Gd3Si3O13 by Materials Project

description: Ca2Gd3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with six equivalent GdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.60 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Gd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Gd atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Gd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Gd, and one Si atom.
DOI: 10.17188/1740542
title: Materials Data on VN(OF)2 by Materials Project

description: V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 ribbons oriented in the (1, 0, 0) direction. In each V2NO4F3 ribbon, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. There is one shorter (1.80 Å) and one longer (2.12 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to three O2- and two F1- atoms. There are a spread of V–O bond distances ranging from 1.77–2.40 Å. There is one shorter (1.79 Å) and one longer (1.92 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one N1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two V5+ atoms.
DOI: 10.17188/1740543
title: Materials Data on Ba2MnNbO6 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: 10.17188/1740544
title: Materials Data on KCrH4(C2O5)2 by Materials Project

description: KCrH4(C2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.05 Å) K–O bond lengths. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.01 Å) and two longer (2.03 Å) Cr–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent H1+ atoms.
DOI: 10.17188/1740545
title: Materials Data on Li3VF6 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: 10.17188/1740546
title: Materials Data on BeCo2Si by Materials Project

description: BeCo2Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded in a distorted linear geometry to two equivalent Si4- atoms. Both Be–Si bond lengths are 2.62 Å. Co1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.34 Å. Si4- is bonded in a 10-coordinate geometry to two equivalent Be2+ and eight equivalent Co1+ atoms.
DOI: 10.17188/1740549
title: Materials Data on KHCS2N by Materials Project

description: KCNHS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.64 Å. C4+ is bonded in a distorted trigonal planar geometry to one N2- and two S2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.69 Å) and one longer (1.73 Å) C–S bond length. N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.38 Å. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1740550
title: Materials Data on Mn3CrTe2(PO4)6 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: 10.17188/1740551
title: Materials Data on CeMg14Cu by Materials Project

description: Mg14CeCu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.26 Å. Both Mg–Cu bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.36 Å. Both Mg–Ce bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.29 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cu bond length is 3.01 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Cu2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra.
DOI: 10.17188/1740552
title: Materials Data on Na8Fe2O7 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: 10.17188/1740553
title: Materials Data on LiZn2CrO4 by Materials Project

description: LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.09 Å) Cr–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and four equivalent Zn2+ atoms to form OLiZn4Cr octahedra that share corners with six equivalent OLiZn4Cr octahedra and edges with twelve OLi2Zn2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Zn bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å. Both O–Zn bond lengths are 2.22 Å. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr3+, and two equivalent Zn2+ atoms to form OLi2Zn2Cr2 octahedra that share corners with six OLi2Zn2Cr2 octahedra and edges with twelve OLiZn4Cr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.09 Å. Both O–Cr bond lengths are 2.09 Å.
DOI: 10.17188/1740554
title: Materials Data on Li2Mo15Se19 by Materials Project

description: Li2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. All Li–Se bond lengths are 3.12 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.
DOI: 10.17188/1740555
title: Materials Data on LaNb8O14 by Materials Project

description: LaNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of La–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Nb+3.12+ sites. In the first Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–O bond distances ranging from 2.08–2.19 Å. In the second Nb+3.12+ site, Nb+3.12+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one LaO12 cuboctahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–48°. There are a spread of Nb–O bond distances ranging from 2.09–2.21 Å. In the third Nb+3.12+ site, Nb+3.12+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Nb+3.12+ atoms to form distorted corner-sharing OLaNb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb+3.12+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent La3+ and two equivalent Nb+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb+3.12+ atoms. In the sixth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.12+ atoms.
DOI: 10.17188/1740556
title: Materials Data on LiCrPO4 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: 10.17188/1740557
title: Materials Data on Yb(InCu)6 by Materials Project

description: Yb(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Cu and eight In atoms to form distorted YbIn8Cu12 hexagonal bipyramids that share corners with eight equivalent YbIn8Cu12 hexagonal bipyramids, faces with twenty-four CuYb2In6Cu4 cuboctahedra, and faces with two equivalent YbIn8Cu12 hexagonal bipyramids. There are four shorter (3.46 Å) and eight longer (3.56 Å) Yb–Cu bond lengths. There are a spread of Yb–In bond distances ranging from 3.14–3.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, four Cu, and six In atoms to form distorted CuYb2In6Cu4 cuboctahedra that share corners with fourteen CuYb2In6Cu4 cuboctahedra, edges with six CuYb2In6Cu4 cuboctahedra, faces with ten CuYb2In6Cu4 cuboctahedra, and faces with four equivalent YbIn8Cu12 hexagonal bipyramids. There are two shorter (2.68 Å) and two longer (2.70 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.77–2.82 Å. In the second Cu site, Cu is bonded to two equivalent Yb, four equivalent Cu, and six In atoms to form distorted CuYb2In6Cu4 cuboctahedra that share corners with fourteen CuYb2In6Cu4 cuboctahedra, edges with seven CuYb2In6Cu4 cuboctahedra, faces with nine CuYb2In6Cu4 cuboctahedra, and faces with four equivalent YbIn8Cu12 hexagonal bipyramids. There are a spread of Cu–In bond distances ranging from 2.74–2.88 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Yb and six Cu atoms. In the second In site, In is bonded in a 8-coordinate geometry to one Yb, six Cu, and one In atom. The In–In bond length is 3.02 Å. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Yb and six Cu atoms.
DOI: 10.17188/1740558
title: Materials Data on Ce2ZrO6 by Materials Project

description: Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.
DOI: 10.17188/1740560
title: Materials Data on Rb2CrBrCl3 by Materials Project

description: Rb2CrCl3Br is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.39–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.63 Å. There are three shorter (3.46 Å) and two longer (3.47 Å) Rb–Cl bond lengths. Cr2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CrBrCl5 octahedra. The corner-sharing octahedral tilt angles are 1°. The Cr–Br bond length is 2.63 Å. There are three shorter (2.46 Å) and two longer (2.66 Å) Cr–Cl bond lengths. Br1- is bonded to five Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with four equivalent BrRb5Cr octahedra, corners with thirteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share a cornercorner with one BrRb5Cr octahedra, corners with sixteen ClRb5Cr octahedra, edges with four equivalent BrRb5Cr octahedra, edges with four equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with six equivalent BrRb5Cr octahedra, corners with eight ClRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with two equivalent BrRb5Cr octahedra, and faces with six ClRb5Cr octahedra. The corner-sharing octahedra tilt angles range from 1–57°.