cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284978
title: Materials Data on H4CN5Cl by Materials Project

description: (CN5H4)2Cl2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H4 clusters. In each CN5H4 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.25 Å. In the second N+1.40- site, N+1.40- is bonded in a linear geometry to two N+1.40- atoms. The N–N bond length is 1.14 Å. In the third N+1.40- site, N+1.40- is bonded in a single-bond geometry to one N+1.40- atom. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1284979
title: Materials Data on HgHNO4 by Materials Project

description: HgOHNO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitric acid molecules and two HgOH ribbons oriented in the (0, 1, 0) direction. In each HgOH ribbon, Hg2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Hg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one H1+ atom.
DOI: 10.17188/1284980
title: Materials Data on SnH8(NCl3)2 by Materials Project

description: (NH4)2SnCl6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1284981
title: Materials Data on H4S4N6O by Materials Project

description: NH4N5S4O is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four N5S4O clusters. In each N5S4O cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three N1+ and one O2- atom. The S–O bond length is 1.45 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1284982
title: Materials Data on LiH3(SeO3)2 by Materials Project

description: LiH3(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.28 Å. There are three 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 (1.53 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 (1.08 Å) and one longer (1.40 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. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.80 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1284983
title: Materials Data on CuH8C4N8(ClO)2 by Materials Project

description: CuC4H8(N4O)2Cl2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CuC4H8(N4O)2 cluster. In the CuC4H8(N4O)2 cluster, Cu2+ is bonded in a square co-planar geometry to two equivalent N+2.50- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.84 Å. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.18 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. O2- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1284984
title: Materials Data on ZnH4(NO4)2 by Materials Project

description: ZnH4(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnH4(NO4)2 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.25 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1284985
title: Materials Data on BH2CO by Materials Project

description: BCH2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight (hydroxymethyl)borane molecules. B3+ is bonded in a trigonal non-coplanar geometry to one C3- and two H1+ atoms. The B–C bond length is 1.49 Å. Both B–H bond lengths are 1.21 Å. C3- is bonded in a linear geometry to one B3+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. O2- is bonded in a single-bond geometry to one C3- atom.
DOI: 10.17188/1284986
title: Materials Data on Ba(SbPd)2 by Materials Project

description: BaPd2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.71 Å. Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one Sb3- atom. The Sb–Sb bond length is 3.06 Å.
DOI: 10.17188/1284987
title: Materials Data on B3H7CO by Materials Project

description: B2H5BCH2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two (hydroxymethyl)borane molecules and two B2H5 clusters. In each B2H5 cluster, there are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a trigonal non-coplanar geometry to three H+0.43+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.33 Å. In the second B1+ site, B1+ is bonded in a trigonal non-coplanar geometry to three H+0.43+ atoms. There is two shorter (1.20 Å) and one longer (1.32 Å) B–H bond length. There are five inequivalent H+0.43+ sites. In the first H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B1+ atom. In the second H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B1+ atom. In the third H+0.43+ site, H+0.43+ is bonded in an L-shaped geometry to two B1+ atoms. In the fourth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B1+ atom. In the fifth H+0.43+ site, H+0.43+ is bonded in a single-bond geometry to one B1+ atom.
DOI: 10.17188/1284988
title: Materials Data on NaHNO2 by Materials Project

description: NaNHO2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.55 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na site, Na is bonded to seven O atoms to form distorted face-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.53–2.62 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one N and two O atoms. The N–N bond length is 1.30 Å. There is one shorter (1.32 Å) and one longer (1.33 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one N and one O atom. The N–O bond length is 1.34 Å. H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one N atom. In the second O site, O is bonded in a water-like geometry to three Na and two equivalent H atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Na and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one N atom.
DOI: 10.17188/1284989
title: Materials Data on RbCa(H2N)3 by Materials Project

description: RbCa(NH2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent N3- and ten H1+ atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 2.96–3.30 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are four shorter (2.49 Å) and two longer (2.57 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom.
DOI: 10.17188/1284990
title: Materials Data on NaH3SO5 by Materials Project

description: NaOHH2SO4 crystallizes in the monoclinic Cc 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 NaO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.39–2.56 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 0.98 Å. In the third 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 (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1284991
title: Materials Data on Al6C3N2 by Materials Project

description: Al6C3N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three C4- and two equivalent N3- atoms to form distorted AlC3N2 trigonal bipyramids that share corners with two equivalent CAl4N trigonal bipyramids, corners with six AlC3N2 trigonal bipyramids, and edges with four equivalent AlC2N3 trigonal bipyramids. There are two shorter (1.92 Å) and one longer (2.12 Å) Al–C bond lengths. There are one shorter (1.96 Å) and one longer (2.25 Å) Al–N bond lengths. In the second Al3+ site, Al3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.92 Å) and one longer (2.06 Å) Al–C bond length. In the third Al3+ site, Al3+ is bonded in a bent 120 degrees geometry to two equivalent C4- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded in a see-saw-like geometry to two equivalent C4- and two equivalent N3- atoms. There are one shorter (2.09 Å) and one longer (2.14 Å) Al–C bond lengths. Both Al–N bond lengths are 1.92 Å. In the fifth Al3+ site, Al3+ is bonded to two equivalent C4- and three N3- atoms to form AlC2N3 trigonal bipyramids that share corners with two equivalent CAl4N trigonal bipyramids, corners with four equivalent AlC2N3 trigonal bipyramids, and edges with six AlC3N2 trigonal bipyramids. There are one shorter (2.06 Å) and one longer (2.10 Å) Al–C bond lengths. There are a spread of Al–N bond distances ranging from 1.96–2.05 Å. In the sixth Al3+ site, Al3+ is bonded to three C4- and two equivalent N3- atoms to form AlC3N2 trigonal bipyramids that share corners with six AlC3N2 trigonal bipyramids and edges with two equivalent AlC2N3 trigonal bipyramids. All Al–C bond lengths are 2.04 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Al–N bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with seven CAl5 trigonal bipyramids and edges with four equivalent NAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to four Al3+ and one N3- atom to form distorted CAl4N trigonal bipyramids that share corners with four AlC3N2 trigonal bipyramids and corners with five CAl5 trigonal bipyramids. The C–N bond length is 1.47 Å. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with eight CAl5 trigonal bipyramids and edges with two equivalent NAl5 trigonal bipyramids. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Al3+ atoms to form NAl5 trigonal bipyramids that share corners with four equivalent NAl5 trigonal bipyramids and edges with six CAl5 trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Al3+ and one C4- atom.
DOI: 10.17188/1284992
title: Materials Data on Ca2Cu2Si3(HO3)4 by Materials Project

description: Ca2Cu2Si3(HO3)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.80 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.58 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 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Si4+, and one H1+ atom to form distorted edge-sharing OCa2SiH tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom.
DOI: 10.17188/1284993
title: Materials Data on BH3OF4 by Materials Project

description: BH3OF4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one BH3OF4 ribbon oriented in the (0, 0, 1) direction. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. There are three 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 1.56 Å. In the second 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 1.58 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one B3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1284994
title: Materials Data on K2CuH4(Cl2O)2 by Materials Project

description: K2CuH4(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All K–Cl bond lengths are 3.32 Å. Cu2+ is bonded in a distorted octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.96 Å. There are two shorter (2.31 Å) and two longer (2.96 Å) Cu–Cl bond lengths. 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and one Cu2+ atom.
DOI: 10.17188/1284995
title: Materials Data on CaMg2H24(ClO2)6 by Materials Project

description: CaCl6(Mg(H2O)6)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six magnesium;hexahydrate molecules and three CaCl6 clusters. In each CaCl6 cluster, Ca2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ca–Cl bond lengths are 2.84 Å. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.