cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199761
title: Materials Data on TaCr2 by Materials Project

description: Cr2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Cr atoms. All Ta–Ta bond lengths are 3.00 Å. All Ta–Cr bond lengths are 2.88 Å. Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å.
DOI: 10.17188/1199762
title: Materials Data on NaH2N by Materials Project

description: NaNH2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Na–N bond lengths. Both Na–H bond lengths are 2.60 Å. N3- is bonded in a water-like geometry to four equivalent Na1+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom.
DOI: 10.17188/1199763
title: Materials Data on Na3H5(CO4)2 by Materials Project

description: Na3H5(CO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na3H5(CO4)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. There are three 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 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1199764
title: Materials Data on LiHO by Materials Project

description: LiOH crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LiOH sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1199765
title: Materials Data on CoCuH18N6Cl5 by Materials Project

description: Co(NH3)6CuCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two azane;cobalt molecules and thirty-two CuCl5 clusters. In each CuCl5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.30 Å) and three longer (2.44 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1199766
title: Materials Data on H8PtN2(ClO)2 by Materials Project

description: PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two azane;dichloroplatinum(2+);dihydrate molecules. Pt4+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent O2-, and two equivalent Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. Both Pt–O bond lengths are 2.05 Å. Both Pt–Cl bond lengths are 2.34 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth 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 single-bond geometry to one Pt4+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1199767
title: Materials Data on CaHCl by Materials Project

description: CaHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Ca–H bond lengths are 2.33 Å. There are four shorter (2.92 Å) and one longer (3.21 Å) Ca–Cl bond lengths. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ca2+ atoms.
DOI: 10.17188/1199768
title: Materials Data on SrHCl by Materials Project

description: SrHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Sr–H bond lengths are 2.50 Å. There are four shorter (3.10 Å) and one longer (3.17 Å) Sr–Cl bond lengths. H1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms.
DOI: 10.17188/1199769
title: Materials Data on BaHCl by Materials Project

description: BaHCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent Cl1- atoms. All Ba–H bond lengths are 2.69 Å. There are one shorter (3.26 Å) and four longer (3.30 Å) Ba–Cl bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1199770
title: Materials Data on BaHI by Materials Project

description: BaHI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent H1- and five equivalent I1- atoms. All Ba–H bond lengths are 2.74 Å. There are four shorter (3.61 Å) and one longer (3.89 Å) Ba–I bond lengths. H1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1199771
title: Materials Data on H2SeO4 by Materials Project

description: H2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.
DOI: 10.17188/1199772
title: Materials Data on Th2Zn by Materials Project

description: Th2Zn is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Zn atoms. All Th–Zn bond lengths are 3.20 Å. Zn is bonded in a distorted q6 geometry to eight equivalent Th and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.79 Å.
DOI: 10.17188/1199773
title: Materials Data on NaH by Materials Project

description: NaH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.41 Å. H1- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199774
title: Materials Data on Ca3Al2H6S(OF)8 by Materials Project

description: Ca3Al2H6S(OF)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.64 Å) and two longer (2.66 Å) Ca–O bond lengths. There are two shorter (2.29 Å) and two longer (2.32 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Ca–O bond distances ranging from 2.51–2.57 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.44 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.89 Å) and one longer (1.90 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.80–1.88 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom.
DOI: 10.17188/1199775
title: Materials Data on CuH4(ClO)2 by Materials Project

description: CuH4(OCl)2 crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two 10125-13-0 molecules. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.94 Å. Both Cu–Cl bond lengths are 2.29 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1199776
title: Materials Data on H8S(NO2)2 by Materials Project

description: (NH4)2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four azanium;sulfuric acid molecules.
DOI: 10.17188/1199778
title: Materials Data on CdTe by Materials Project

description: CdTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CdTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Te bond lengths are 3.07 Å. Te2- is bonded to six equivalent Cd2+ atoms to form a mixture of edge and corner-sharing TeCd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199779
title: Materials Data on Ca3Al2(HO)12 by Materials Project

description: Ca3Al2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.55 Å) Ca–O bond lengths. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.93 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Al3+, and one H1+ atom.
DOI: 10.17188/1199780
title: Materials Data on Be2BHO4 by Materials Project

description: Be2BHO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Be2+ and one H1+ atom.
DOI: 10.17188/1199781
title: Materials Data on SrGe(HO2)2 by Materials Project

description: SrGe(HO2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.61 Å) and four longer (2.73 Å) Sr–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ge4+, and one H1+ atom.
DOI: 10.17188/1199782
title: Materials Data on SrH12(ClO3)2 by Materials Project

description: Sr(H2O)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and one Sr(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Sr(H2O)6 ribbon, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.57 Å) and six longer (2.76 Å) Sr–O bond lengths. 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 in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms.
DOI: 10.17188/1199783
title: Materials Data on MgH12SO9 by Materials Project

description: MgH12SO9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.16 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.77 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one S4+ atom.
DOI: 10.17188/1199784
title: Materials Data on MgTe(H4O3)3 by Materials Project

description: MgTe(H4O3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.15 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded to three H1+ and one Te4+ atom to form distorted corner-sharing OTeH3 tetrahedra.
DOI: 10.17188/1199785
title: Materials Data on NdMg2 by Materials Project

description: NdMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Nd atoms to form a mixture of edge, corner, and face-sharing MgNd6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Nd bond lengths are 3.60 Å. Nd is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Nd atoms. All Nd–Nd bond lengths are 3.76 Å.
DOI: 10.17188/1199786
title: Materials Data on NaHO by Materials Project

description: NaOH crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaOH sheets oriented in the (0, 1, 0) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.44 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1199787
title: Materials Data on H5BrNO by Materials Project

description: NH5OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NH5OBr clusters. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. There are five 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one Br1- atom. The H–Br bond length is 2.18 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Br1- is bonded in a distorted water-like geometry to two H1+ atoms.
DOI: 10.17188/1199788
title: Materials Data on LiAs(HO2)2 by Materials Project

description: LiAs(HO2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.77 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 (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one As5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one As5+, and one H1+ atom.
DOI: 10.17188/1199789
title: Materials Data on LuHCl by Materials Project

description: LuHCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LuHCl sheets oriented in the (0, 0, 1) direction. Lu is bonded in a 7-coordinate geometry to four equivalent H and three equivalent Cl atoms. There are one shorter (2.13 Å) and three longer (2.16 Å) Lu–H bond lengths. All Lu–Cl bond lengths are 2.69 Å. H is bonded to four equivalent Lu atoms to form a mixture of edge and corner-sharing HLu4 tetrahedra. Cl is bonded in a distorted T-shaped geometry to three equivalent Lu atoms.