cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287640
title: Materials Data on Er3GaS6 by Materials Project

description: Er3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GaS4 tetrahedra, edges with two equivalent ErS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.71–3.01 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.66–2.94 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one ErS7 pentagonal bipyramid and an edgeedge with one ErS7 pentagonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Er3+ and one Ga3+ atom to form distorted SEr4Ga trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, edges with two equivalent SEr4 tetrahedra, and edges with two equivalent SEr4Ga trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with two equivalent SEr4 tetrahedra, corners with two equivalent SEr4Ga trigonal bipyramids, edges with three equivalent SEr4 tetrahedra, and an edgeedge with one SEr4Ga trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ga3+ atom.
DOI: 10.17188/1287641
title: Materials Data on CrP2 by Materials Project

description: CrP2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.48 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to three equivalent Cr6+ and three equivalent P3- atoms. There are one shorter (2.19 Å) and two longer (2.47 Å) P–P bond lengths. In the second P3- site, P3- is bonded in a 5-coordinate geometry to five equivalent Cr6+ atoms.
DOI: 10.17188/1287642
title: Materials Data on HgPSe3 by Materials Project

description: HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.
DOI: 10.17188/1287643
title: Materials Data on RbCr5S8 by Materials Project

description: RbCr5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.73 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.36–2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.54 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.39 Å) and two longer (2.41 Å) Cr–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Cr3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cr3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr3+ atoms.
DOI: 10.17188/1287645
title: Materials Data on Cs2SnF6 by Materials Project

description: Cs2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent SnF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–F bond distances ranging from 3.21–3.38 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.
DOI: 10.17188/1287646
title: Materials Data on Li(CuP)2 by Materials Project

description: LiCu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P2- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.95 Å. Cu+1.50+ is bonded to four equivalent P2- atoms to form CuP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.34 Å. P2- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Cu+1.50+, and one P2- atom. The P–P bond length is 2.15 Å.
DOI: 10.17188/1287648
title: Materials Data on Ti by Materials Project

description: Ti is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. All Ti–Ti bond lengths are 2.82 Å.
DOI: 10.17188/1287649
title: Materials Data on P2Pt by Materials Project

description: PtP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pt2- is bonded to six equivalent P1+ atoms to form corner-sharing PtP6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Pt–P bond lengths are 2.42 Å. P1+ is bonded in a trigonal non-coplanar geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1287650
title: Materials Data on Rb2CaH8(N3O)4 by Materials Project

description: Rb2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.16 Å. Both Rb–O bond lengths are 3.18 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.74 Å. All Ca–O bond lengths are 2.42 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.18 Å. The N–H bond length is 1.87 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Ca2+, and one N+0.33- atom. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one Ca2+, and two H1+ atoms.
DOI: 10.17188/1287651
title: Materials Data on NaAs3H2O9 by Materials Project

description: NaAs3H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent AsO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Na–O bond distances ranging from 2.34–2.68 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent AsO6 octahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of As–O bond distances ranging from 1.65–1.77 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of As–O bond distances ranging from 1.85–1.88 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 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 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1287652
title: Materials Data on H4NF by Materials Project

description: NH4F is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of twenty-four ammonium molecules and twenty-four hydrofluoric acid molecules.
DOI: 10.17188/1287653
title: Materials Data on CrP4 by Materials Project

description: CrP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ is bonded to six P1- atoms to form edge-sharing CrP6 octahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted rectangular see-saw-like geometry to one Cr4+ and three P1- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and two P1- atoms. The P–P bond length is 2.22 Å.
DOI: 10.17188/1287654
title: Materials Data on ErCd3 by Materials Project

description: ErCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.19–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.34 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Er and eight equivalent Cd atoms.
DOI: 10.17188/1287657
title: Materials Data on CuP2(H2O3)2 by Materials Project

description: CuP2(H2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H and three O2- atoms. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. In the third H site, H is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fourth H site, H is bonded in a 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+, one P5+, and one H atom.
DOI: 10.17188/1287663
title: Materials Data on SmZrF7 by Materials Project

description: SmZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sm–F bond distances ranging from 2.24–2.46 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Sm3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Sm3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Sm3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Zr4+ atom.
DOI: 10.17188/1287664
title: Materials Data on LiBH2OF4 by Materials Project

description: LiBH2OF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.14 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.04 Å) and two longer (2.16 Å) Li–F bond lengths. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1287666
title: Materials Data on P6H24N6O19 by Materials Project

description: (NH4)12(PO3)12O2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen ammonium molecules, three metaphosphoric acid (h6p6o18) molecules, and three water molecules.
DOI: 10.17188/1287668
title: Materials Data on UP3H10ClO8 by Materials Project

description: (UP3(H5O4)2)2Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.50 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom.
DOI: 10.17188/1287669
title: Materials Data on Mg3Hg by Materials Project

description: Mg3Hg is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Hg atoms. There are one shorter (2.84 Å) and three longer (3.19 Å) Mg–Hg bond lengths. In the second Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Hg atoms. All Mg–Hg bond lengths are 2.83 Å. Hg is bonded in a 5-coordinate geometry to eleven Mg atoms.
DOI: 10.17188/1287672
title: Materials Data on Sm5Co2 by Materials Project

description: Co2Sm5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Co atoms. There are a spread of Sm–Co bond distances ranging from 2.76–3.22 Å. In the second Sm site, Sm is bonded to four equivalent Co atoms to form distorted edge-sharing SmCo4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.93 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.71 Å) and one longer (2.78 Å) Sm–Co bond lengths. Co is bonded in a 7-coordinate geometry to seven Sm atoms.
DOI: 10.17188/1287673
title: Materials Data on CsU2O6 by Materials Project

description: CsU2O6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form CsO6 octahedra that share corners with twelve equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Cs–O bond lengths are 3.48 Å. U+5.50+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. All U–O bond lengths are 2.12 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent U+5.50+ atoms.
DOI: 10.17188/1287674
title: Materials Data on RbBe2BO3F2 by Materials Project

description: RbBe2BO3F2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent F1- atoms to form distorted RbF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent RbF6 octahedra. All Rb–F bond lengths are 2.90 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent RbF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Be–O bond lengths are 1.65 Å. The Be–F bond length is 1.55 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Be2+ atom.