cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201634
title: Materials Data on TlP5 by Materials Project

description: TlP5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one TlP5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.03 Å) and one longer (3.13 Å) Tl–P bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two P+0.20- atoms. There are one shorter (3.04 Å) and one longer (3.08 Å) Tl–P bond lengths. There are eight inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded in an L-shaped geometry to two P+0.20- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. Both P–P bond lengths are 2.23 Å. In the third P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. There are a spread of P–P bond distances ranging from 2.22–2.28 Å. In the fourth P+0.20- site, P+0.20- is bonded in a trigonal non-coplanar geometry to three P+0.20- atoms. The P–P bond length is 2.24 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. The P–P bond length is 2.19 Å. In the sixth P+0.20- site, P+0.20- is bonded in a water-like geometry to two P+0.20- atoms. The P–P bond length is 2.20 Å. In the seventh P+0.20- site, P+0.20- is bonded to one Tl1+ and three P+0.20- atoms to form corner-sharing PTlP3 tetrahedra. In the eighth P+0.20- site, P+0.20- is bonded in a rectangular see-saw-like geometry to one Tl1+ and three P+0.20- atoms.
DOI: 10.17188/1201635
title: Materials Data on Mo8P5 by Materials Project

description: Mo8P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo sites. In the first Mo site, Mo is bonded to five P atoms to form distorted edge-sharing MoP5 square pyramids. There are a spread of Mo–P bond distances ranging from 2.44–2.55 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.64 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.36–2.53 Å. In the fourth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.42–2.46 Å. In the fifth Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.39–2.56 Å. In the sixth Mo site, Mo is bonded in a distorted L-shaped geometry to two equivalent P atoms. Both Mo–P bond lengths are 2.43 Å. In the seventh Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.40–2.51 Å. In the eighth Mo site, Mo is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.44 Å) and one longer (2.63 Å) Mo–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms. In the fourth P site, P is bonded in a 6-coordinate geometry to six Mo atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.
DOI: 10.17188/1201636
title: Materials Data on Li3InO3 by Materials Project

description: Li3InO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four InO6 octahedra, corners with six LiO4 tetrahedra, edges with two InO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. In the third In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent InO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All In–O bond lengths are 2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two In3+ atoms.
DOI: 10.17188/1201637
title: Materials Data on KAuO2 by Materials Project

description: KAuO2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.91 Å. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Au3+ atoms.
DOI: 10.17188/1201638
title: Materials Data on LiBiF6 by Materials Project

description: LiBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Li–F bond lengths are 2.07 Å. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Bi5+ atom.
DOI: 10.17188/1201639
title: Materials Data on NaBiF6 by Materials Project

description: NaBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Na–F bond lengths are 2.34 Å. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Bi5+ atom.
DOI: 10.17188/1201640
title: Materials Data on RbBiF6 by Materials Project

description: RbBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent BiF6 octahedra, edges with six equivalent RbF12 cuboctahedra, and faces with two equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.05 Å) and six longer (3.29 Å) Rb–F bond lengths. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with two equivalent RbF12 cuboctahedra. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Bi5+ atom.
DOI: 10.17188/1201641
title: Materials Data on CsBiF6 by Materials Project

description: CsBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BiF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (3.17 Å) and six longer (3.48 Å) Cs–F bond lengths. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Bi5+ atom.
DOI: 10.17188/1201642
title: Materials Data on BaCu4S3 by Materials Project

description: BaCu4S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.86 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms.
DOI: 10.17188/1201643
title: Materials Data on Sr(HO)2 by Materials Project

description: Sr(OH)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.54 Å. There are a spread of Sr–O bond distances ranging from 2.54–2.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one H1+ atom.
DOI: 10.17188/1201644
title: Materials Data on B4PF9 by Materials Project

description: BPF3(BF2)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve difluoroborane molecules and four BPF3 clusters. In each BPF3 cluster, B3+ is bonded in a single-bond geometry to one P3- atom. The B–P bond length is 1.85 Å. P3- is bonded in a 4-coordinate geometry to one B3+ and three F1- atoms. All P–F bond lengths are 1.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P3- atom.
DOI: 10.17188/1201645
title: Materials Data on KBrO4 by Materials Project

description: KBrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Br atom to form a mixture of distorted edge and corner-sharing OK3Br tetrahedra. The O–Br bond length is 1.66 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a distorted linear geometry to one K and one Br atom. The O–Br bond length is 1.64 Å. Br is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1201646
title: Materials Data on LiPd by Materials Project

description: PdLi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.60 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1201647
title: Materials Data on Sn2BF7 by Materials Project

description: BF4Sn2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four BF4 clusters and two Sn2F3 ribbons oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.42 Å) and one longer (1.43 Å) B–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each Sn2F3 ribbon, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.14–2.18 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Sn2+ atoms.
DOI: 10.17188/1201648
title: Materials Data on Sn3BF9 by Materials Project

description: BF4Sn3F5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four BF4 clusters and one Sn3F5 sheet oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the Sn3F5 sheet, there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.21 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.24 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms.
DOI: 10.17188/1201649
title: Materials Data on PaCl5 by Materials Project

description: PaCl5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PaCl5 ribbons oriented in the (0, 0, 1) direction. Pa5+ is bonded to seven Cl1- atoms to form edge-sharing PaCl7 pentagonal bipyramids. There are a spread of Pa–Cl bond distances ranging from 2.49–2.80 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Pa5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Pa5+ atom.
DOI: 10.17188/1201650
title: Materials Data on Zr(IO3)4 by Materials Project

description: Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1201651
title: Materials Data on TlBiTe2 by Materials Project

description: TlBiTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Te bond lengths are 3.47 Å. Bi3+ is bonded to six equivalent Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–Te bond lengths are 3.18 Å. Te2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeTl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201652
title: Materials Data on TmIO by Materials Project

description: TmOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TmOI sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Tm–O bond lengths are 2.22 Å. All Tm–I bond lengths are 3.35 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1201653
title: Materials Data on LiPd by Materials Project

description: PdLi is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to six equivalent Pd atoms. All Li–Pd bond lengths are 2.65 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Li atoms.
DOI: 10.17188/1201654
title: Materials Data on ZrCl by Materials Project

description: ZrCl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ZrCl sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Zr–Cl bond lengths are 2.65 Å. Cl is bonded in a 3-coordinate geometry to three equivalent Zr atoms.
DOI: 10.17188/1201655
title: Materials Data on Au2Se4O11 by Materials Project

description: Au2Se4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. In the second Au5+ site, Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Au–O bond lengths. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.87 Å. In the second Se3+ site, Se3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au5+ and one Se3+ atom.
DOI: 10.17188/1201656
title: Materials Data on RbCrI3 by Materials Project

description: RbCrI3 crystallizes in the monoclinic C2 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 nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.18 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.15 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.77–3.20 Å. In the second Cr2+ site, Cr2+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.77–3.15 Å. In the third Cr2+ site, Cr2+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.77–3.15 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.