cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280331
title: Materials Data on CsHS2(O3F)2 by Materials Project

description: Cs(FO2SOH)OSO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to ten O2- and two equivalent F1- atoms to form distorted CsO10F2 cuboctahedra that share corners with eight equivalent SO3F tetrahedra, edges with four equivalent CsO10F2 cuboctahedra, and edges with two equivalent SO3F tetrahedra. There are a spread of Cs–O bond distances ranging from 3.14–3.57 Å. Both Cs–F bond lengths are 3.31 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with four equivalent CsO10F2 cuboctahedra and an edgeedge with one CsO10F2 cuboctahedra. There is two shorter (1.44 Å) and one longer (1.50 Å) S–O bond length. The S–F bond length is 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom. F1- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom.
DOI: 10.17188/1280333
title: Materials Data on Sr2YCu3(PbO4)2 by Materials Project

description: Pb2Sr2YCu3O8 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.84 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.34 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.19–3.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1280334
title: Materials Data on BaH2CSNClO by Materials Project

description: BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.
DOI: 10.17188/1280335
title: Materials Data on Rb3ZnH5 by Materials Project

description: Rb3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 2.92 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°.
DOI: 10.17188/1280336
title: Materials Data on LiAl2H6ClO6 by Materials Project

description: (LiAl2(HO)6)2Cl2 crystallizes in the hexagonal P6_3/mcm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and two LiAl2(HO)6 sheets oriented in the (0, 0, 1) direction. In each LiAl2(HO)6 sheet, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.13 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent AlO6 octahedra. All Al–O bond lengths are 1.90 Å. 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 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom.
DOI: 10.17188/1280337
title: Materials Data on Li5H9Pt2 by Materials Project

description: Li5Pt2H9 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H+0.11- atoms. There are a spread of Li–H bond distances ranging from 2.13–2.22 Å. In the second Li1+ site, Li1+ is bonded in a body-centered cubic geometry to eight equivalent H+0.11- atoms. All Li–H bond lengths are 2.31 Å. Pt2- is bonded to five H+0.11- atoms to form distorted corner-sharing PtH5 square pyramids. There is four shorter (1.65 Å) and one longer (1.86 Å) Pt–H bond length. There are two inequivalent H+0.11- sites. In the first H+0.11- site, H+0.11- is bonded in an octahedral geometry to four equivalent Li1+ and two equivalent Pt2- atoms. In the second H+0.11- site, H+0.11- is bonded in a 4-coordinate geometry to three Li1+ and one Pt2- atom.
DOI: 10.17188/1280338
title: Materials Data on Na3MgP2HO8 by Materials Project

description: Na3MgP2HO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. H1+ is bonded in a linear geometry to two equivalent Na1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1280339
title: Materials Data on Ho5(Ge5Ir2)2 by Materials Project

description: Ho5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Ho–Ir bond lengths are 3.23 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to four equivalent Ir and eight Ge atoms to form distorted face-sharing HoGe8Ir4 cuboctahedra. All Ho–Ir bond lengths are 3.13 Å. There are a spread of Ho–Ge bond distances ranging from 2.91–3.10 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Ho–Ir bond lengths are 3.31 Å. There are a spread of Ho–Ge bond distances ranging from 3.27–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.46–2.59 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å.
DOI: 10.17188/1280340
title: Materials Data on InH5NOF4 by Materials Project

description: InNH5OF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to one O2- and six F1- atoms to form edge-sharing InOF6 pentagonal bipyramids. The In–O bond length is 2.18 Å. There are a spread of In–F bond distances ranging from 2.12–2.24 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one In3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one In3+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms.
DOI: 10.17188/1280341
title: Materials Data on Mn2In(CO)9 by Materials Project

description: Mn2In(CO)9 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eight Mn2In(CO)9 clusters. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square pyramidal geometry to one In2+ and five C+1.33+ atoms. The Mn–In bond length is 2.63 Å. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. In the second Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent In2+ and four C+1.33+ atoms. Both Mn–In bond lengths are 2.64 Å. There is two shorter (1.81 Å) and two longer (1.85 Å) Mn–C bond length. In the third Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent In2+ and four C+1.33+ atoms. Both Mn–In bond lengths are 2.64 Å. There is two shorter (1.80 Å) and two longer (1.86 Å) Mn–C bond length. In2+ is bonded in a 3-coordinate geometry to three Mn2+ atoms. There are nine inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1280342
title: Materials Data on Ba5(Ga3H)2 by Materials Project

description: Ba5(Ga3H)2 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to four Ga and two H atoms. There are a spread of Ba–Ga bond distances ranging from 3.39–3.57 Å. There are one shorter (2.60 Å) and one longer (2.62 Å) Ba–H bond lengths. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.43 Å) and three longer (3.48 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.72 Å. In the third Ba site, Ba is bonded in a distorted single-bond geometry to six Ga and one H atom. There are three shorter (3.44 Å) and three longer (3.45 Å) Ba–Ga bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra. In the second H site, H is bonded to four Ba atoms to form corner-sharing HBa4 tetrahedra.
DOI: 10.17188/1280343
title: Materials Data on Rb3MnH5 by Materials Project

description: Rb3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.21 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.76 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
DOI: 10.17188/1280344
title: Materials Data on TlP(HO2)2 by Materials Project

description: TlH2PO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.
DOI: 10.17188/1280345
title: Materials Data on Cs3ZnH5 by Materials Project

description: Cs3ZnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are two shorter (3.10 Å) and six longer (3.25 Å) Cs–H bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.07 Å. Zn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Zn–H bond lengths are 1.68 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1280346
title: Materials Data on Cs3MnH5 by Materials Project

description: Cs3MnH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mn–H bond lengths are 1.78 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mn2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.
DOI: 10.17188/1280347
title: Materials Data on LiH2IO by Materials Project

description: LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1280348
title: Materials Data on Cs3B12H12I by Materials Project

description: Cs3B12H12I crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent I1- atoms to form a mixture of distorted corner and face-sharing CsH10I2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.24–3.51 Å. Both Cs–I bond lengths are 3.73 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. I1- is bonded to six equivalent Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1280349
title: Materials Data on Rb3MgH5 by Materials Project

description: Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.