cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287234
title: Materials Data on K3Na3TeP6(HO4)6 by Materials Project

description: K3Na3P6Te(HO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.91 Å. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.50–2.61 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom.
DOI: 10.17188/1287235
title: Materials Data on H2Ru6C18SO20 by Materials Project

description: (Ru)2Ru4H2SO2(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4H2SO2 clusters. In each Ru4H2SO2 cluster, there are four inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.49 Å. The Ru–O bond length is 2.17 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.51 Å. The Ru–O bond length is 2.15 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.48 Å. The Ru–O bond length is 2.17 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.52 Å. The Ru–O bond length is 2.15 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. S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom.
DOI: 10.17188/1287236
title: Materials Data on H2Ru6(CO)17 by Materials Project

description: (Ru)2(Ru2H)2(CO)17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-four formaldehyde molecules, four ruthenium molecules, and two Ru2H clusters. In each Ru2H cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.87 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted single-bond geometry to one H1+ atom. The Ru–H bond length is 1.85 Å. In the third Ru2+ site, Ru2+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Ru–H bond lengths are 1.97 Å. In the fourth Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two H1+ atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Ru–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms. In the second H1+ site, H1+ is bonded in a trigonal non-coplanar geometry to three Ru2+ atoms.
DOI: 10.17188/1287238
title: Materials Data on K2TeH6(O3F)2 by Materials Project

description: K2H6Te(O3F)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.73–2.93 Å. The K–F bond length is 2.89 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 0.97 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.36 Å. The H–F bond length is 1.05 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Te6+ atom. F1- is bonded in a single-bond geometry to one K1+ and one H1+ atom.
DOI: 10.17188/1287241
title: Materials Data on Mg5H10(C2O9)2 by Materials Project

description: Mg5H10(C2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. 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 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 1.00 Å. 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. In the fourth 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 (1.63 Å) H–O bond length. In the fifth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one C4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one C4+ atom.
DOI: 10.17188/1287242
title: Materials Data on BaH8PtC4(NO)4 by Materials Project

description: BaPtC4H8(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are two shorter (2.95 Å) and two longer (3.05 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom. There are four 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- atom. The H–O bond length is 0.98 Å. 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. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.
DOI: 10.17188/1287243
title: Materials Data on H10S(NO2)2 by Materials Project

description: NH3NH7O2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four azanium;dihydrate molecules, and four sulfur dioxide molecules.
DOI: 10.17188/1287244
title: Materials Data on BH2NCl2 by Materials Project

description: BNH2Cl2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNH2Cl2 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.58 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) B–Cl bond length. In the second B3+ site, B3+ is bonded to two N3- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.59 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) B–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H1+ atoms to form corner-sharing NB2H2 tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to two B3+ and two H1+ atoms to form distorted corner-sharing NB2H2 tetrahedra. 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 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 N3- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1287246
title: Materials Data on Na2PH5O6 by Materials Project

description: Na2HPO4(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.31–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are five 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 (1.71 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 (1.00 Å) and one longer (1.70 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 0.99 Å. 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. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one P5+, and one H1+ atom.
DOI: 10.17188/1287247
title: Materials Data on KCa(H2N)3 by Materials Project

description: KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five N3- and eight H1+ atoms. There are a spread of K–N bond distances ranging from 2.99–3.19 Å. There are a spread of K–H bond distances ranging from 2.62–3.10 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two 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 K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1287248
title: Materials Data on SbH3SO6 by Materials Project

description: SbH3SO6 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbH3SO6 clusters. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.30 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 1.00 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sb3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.
DOI: 10.17188/1287249
title: Materials Data on VH11N3Cl5 by Materials Project

description: VNH3Cl5(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four VNH3Cl5 clusters. In each VNH3Cl5 cluster, V3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The V–N bond length is 2.13 Å. There are a spread of V–Cl bond distances ranging from 2.37–2.42 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one V3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.
DOI: 10.17188/1287250
title: Materials Data on H9CSO7F3 by Materials Project

description: CF3H9O4SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, four hydrogen tetrahydrate molecules, and four sulfur trioxide molecules.
DOI: 10.17188/1287251
title: Materials Data on H13ClO6 by Materials Project

description: (H9O4)2(H2O)4Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen tetrahydrate molecules, and eight water molecules.
DOI: 10.17188/1287252
title: Materials Data on Ca2CdH24(ClO2)6 by Materials Project

description: Ca2CdH24(O2Cl)6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ca2CdH24(O2Cl)6 ribbons oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. The Ca–Cl bond length is 3.02 Å. Cd2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Cd–Cl bond distances ranging from 2.68–2.70 Å. There are twelve 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. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ and one Cd2+ atom.
DOI: 10.17188/1287253
title: Materials Data on H12C4N2O9 by Materials Project

description: (NH4)2(HC2O4)2H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and eight HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom.