cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284564
title: Materials Data on FeAg3H6(C3N4)2 by Materials Project

description: Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1284565
title: Materials Data on KLiPH2O4F by Materials Project

description: KLiPH2O4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. The K–F bond length is 2.80 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent PO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.63 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 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Li1+, and one P5+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom.
DOI: 10.17188/1284566
title: Materials Data on TlP(HO2)2 by Materials Project

description: TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three 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 1.20 Å. In the third 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. There are four 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. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.
DOI: 10.17188/1284568
title: Materials Data on TlCuHSO5 by Materials Project

description: CuTlHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.59–3.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S6+ atom.
DOI: 10.17188/1284569
title: Materials Data on H2PbO2 by Materials Project

description: Pb(OH)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Pb(OH)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.54 Å) Pb–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 0.98 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one H1+ atom.
DOI: 10.17188/1284570
title: Materials Data on H2SO4 by Materials Project

description: H2SO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two H2SO4 sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1284571
title: Materials Data on TiH by Materials Project

description: TiH crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Ti–H bond lengths are 1.87 Å. H is bonded to four equivalent Ti atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.
DOI: 10.17188/1284572
title: Materials Data on MgH2(SO4)2 by Materials Project

description: Mg(HSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Mg(HSO4)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.16 Å. 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 distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1284573
title: Materials Data on CuP2H12N2(O4F)2 by Materials Project

description: CuP2H4(O4F)2(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two CuP2H4(O4F)2 ribbons oriented in the (0, 1, 0) direction. In each CuP2H4(O4F)2 ribbon, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are four shorter (2.02 Å) and two longer (2.33 Å) Cu–O bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1284574
title: Materials Data on H8CS(NO)4 by Materials Project

description: CH8S(NO)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CH8S(NO)4 sheet oriented in the (0, 1, 0) direction. C4+ is bonded in a trigonal planar geometry to three N+0.50- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal non-coplanar geometry to one N+0.50- and three H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. In the second N+0.50- site, N+0.50- 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 third N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–H bond length is 1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.68 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. 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 S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.
DOI: 10.17188/1284575
title: Materials Data on V5S8 by Materials Project

description: V5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–S bond distances ranging from 2.29–2.48 Å. In the second V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. In the third V+3.20+ site, V+3.20+ is bonded to six S2- atoms to form a mixture of face and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.41 Å) and two longer (2.43 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four V+3.20+ atoms to form a mixture of distorted edge and corner-sharing SV4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.20+ atoms.
DOI: 10.17188/1284576
title: Materials Data on Na2H6Pt by Materials Project

description: Na2PtH6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight sodium molecules and four PtH6 clusters. In each PtH6 cluster, Pt2- is bonded in an octahedral geometry to six equivalent H atoms. All Pt–H bond lengths are 1.65 Å. H is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1284577
title: Materials Data on K3ReH6 by Materials Project

description: K3ReH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve equivalent H1- atoms. All K–H bond lengths are 3.08 Å. In the second K1+ site, K1+ is bonded to six equivalent H1- atoms to form KH6 octahedra that share corners with six equivalent ReH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.54 Å. Re3+ is bonded to six equivalent H1- atoms to form ReH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Re–H bond lengths are 1.79 Å. H1- is bonded in a linear geometry to five K1+ and one Re3+ atom.
DOI: 10.17188/1284578
title: Materials Data on Sr2HN by Materials Project

description: Sr2NH is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to three equivalent N3- and three equivalent H1- atoms to form a mixture of corner and edge-sharing SrH3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.60 Å. All Sr–H bond lengths are 2.85 Å. N3- is bonded to six equivalent Sr2+ atoms to form NSr6 octahedra that share corners with six equivalent HSr6 octahedra, edges with six equivalent NSr6 octahedra, and edges with six equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 7°. H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with six equivalent NSr6 octahedra, edges with six equivalent NSr6 octahedra, and edges with six equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1284579
title: Materials Data on Zr(TiH2)2 by Materials Project

description: Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded to four equivalent H atoms to form ZrH4 tetrahedra that share corners with twelve equivalent TiH6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Zr–H bond lengths are 2.04 Å. Ti is bonded to six equivalent H atoms to form TiH6 octahedra that share corners with six equivalent ZrH4 tetrahedra and edges with six equivalent TiH6 octahedra. All Ti–H bond lengths are 1.89 Å. H is bonded to one Zr and three equivalent Ti atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra.
DOI: 10.17188/1284580
title: Materials Data on SrFeMoO5 by Materials Project

description: SrMoFeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–1.95 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent MoO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Mo6+, and one Fe2+ atom.
DOI: 10.17188/1284581
title: Materials Data on SrH6C4O7 by Materials Project

description: SrC4H6O7 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrC4H6O7 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 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 1.01 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 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+1.50+ atom.
DOI: 10.17188/1284582
title: Materials Data on AsH2C2NCl2O by Materials Project

description: (C2NH2)2(AsOCl)2Cl2 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight ch3nc molecules; eight hydrochloric acid molecules; and four AsOCl ribbons oriented in the (1, 0, 0) direction. In each AsOCl ribbon, As3- is bonded in a 2-coordinate geometry to two equivalent O2- and one Cl1- atom. Both As–O bond lengths are 1.84 Å. The As–Cl bond length is 2.32 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Cl1- is bonded in a single-bond geometry to one As3- atom.
DOI: 10.17188/1284583
title: Materials Data on CdH20C2S2(NO2)6 by Materials Project

description: Cd(NH)2(CNH2)2(H2)4(NO)2(H3SO4)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nrvfo molecules, four hydrogen molecules, one hydrogen peroxide molecule, two methanimine molecules, two nitroxyl molecules, and one Cd(NH)2 cluster. In the Cd(NH)2 cluster, Cd2+ is bonded in a distorted linear geometry to two equivalent N+0.33- atoms. Both Cd–N bond lengths are 2.09 Å. N+0.33- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom.
DOI: 10.17188/1284584
title: Materials Data on BaH2(CO2)2 by Materials Project

description: Ba(HCOO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom.