cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280397
title: Materials Data on H8C2IN by Materials Project

description: CH3CH2NH3I is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four hydriodic acid molecules.
DOI: 10.17188/1280398
title: Materials Data on CaSiSnO5 by Materials Project

description: CaSnSiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (1.99 Å) and four longer (2.13 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sn–O bond distances ranging from 1.99–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. All Si–O bond lengths are 1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom.
DOI: 10.17188/1280399
title: Materials Data on H5N2Cl by Materials Project

description: (NH2)2(NH3)2Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of sixteen ammonia molecules; sixteen ammonia molecules; and sixteen Cl2 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, Cl1- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 1.82 Å.
DOI: 10.17188/1280400
title: Materials Data on KNiPH2O5 by Materials Project

description: KNiPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two equivalent H1+ atoms.
DOI: 10.17188/1280401
title: Materials Data on Li2H2Pt by Materials Project

description: Li2PtH2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two Li2PtH2 clusters. Li1+ is bonded in a 1-coordinate geometry to one H atom. The Li–H bond length is 1.97 Å. Pt2- is bonded in a distorted linear geometry to two equivalent H atoms. Both Pt–H bond lengths are 1.67 Å. H is bonded in a distorted linear geometry to one Li1+ and one Pt2- atom.
DOI: 10.17188/1280402
title: Materials Data on LaSb2Au by Materials Project

description: LaAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.89 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Au3+ atoms.
DOI: 10.17188/1280403
title: Materials Data on LiAl(Si2O5)2 by Materials Project

description: LiAl(Si2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1280404
title: Materials Data on CsCaH3 by Materials Project

description: CsCaH3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded to twelve H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with eight equivalent CaH6 octahedra. There are a spread of Cs–H bond distances ranging from 3.24–3.30 Å. Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six equivalent CaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–H bond lengths are 2.31 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1280405
title: Materials Data on H3CSClO by Materials Project

description: CH3SOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four SOCl clusters. In each SOCl cluster, S2- is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The S–O bond length is 1.48 Å. The S–Cl bond length is 2.17 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1280406
title: Materials Data on CdHClO by Materials Project

description: Cd(OH)Cl crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Cd(OH)Cl sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to three equivalent O2- and three equivalent Cl1- atoms to form distorted edge-sharing CdCl3O3 octahedra. All Cd–O bond lengths are 2.31 Å. All Cd–Cl bond lengths are 2.75 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 single-bond geometry to three equivalent Cd2+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1280407
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two LiBH4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 6-coordinate geometry to six equivalent H+0.50+ atoms. All Li–H bond lengths are 2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Li1+ and one B3- atom.
DOI: 10.17188/1280408
title: Materials Data on Sr2MgH6 by Materials Project

description: Sr2MgH6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent H1- atoms to form SrH12 cuboctahedra that share corners with six equivalent SrH12 cuboctahedra, corners with three equivalent MgH6 octahedra, faces with eight equivalent SrH12 cuboctahedra, and faces with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sr–H bond distances ranging from 2.57–2.75 Å. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent SrH12 cuboctahedra and faces with six equivalent SrH12 cuboctahedra. All Mg–H bond lengths are 1.96 Å. H1- is bonded to four equivalent Sr2+ and one Mg2+ atom to form a mixture of distorted face, edge, and corner-sharing HSr4Mg trigonal bipyramids.
DOI: 10.17188/1280409
title: Materials Data on BaH2C2O5 by Materials Project

description: BaC2H2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent H1+ atoms.
DOI: 10.17188/1280410
title: Materials Data on Sr(AlH)2 by Materials Project

description: SrAl2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SrAl2H2 sheet oriented in the (0, 0, 1) direction. Sr is bonded in a hexagonal planar geometry to six equivalent H atoms. All Sr–H bond lengths are 2.66 Å. Al is bonded in a single-bond geometry to one H atom. The Al–H bond length is 1.71 Å. H is bonded in a distorted single-bond geometry to three equivalent Sr and one Al atom.
DOI: 10.17188/1280411
title: Materials Data on Cs2MgH4 by Materials Project

description: Cs2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.29 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.85–1.87 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.
DOI: 10.17188/1280412
title: Materials Data on Rb2MgH4 by Materials Project

description: Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three H1- atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Rb–H bond lengths. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.88 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.
DOI: 10.17188/1280413
title: Materials Data on Na2PH3O5 by Materials Project

description: Na2PH3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the second 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 2.32–2.62 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of P–O bond distances ranging from 1.53–1.64 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 (1.01 Å) and one longer (1.67 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 (0.99 Å) and one longer (1.75 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one P5+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1280414
title: Materials Data on EuH3Pd by Materials Project

description: EuPdH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent H atoms to form EuH12 cuboctahedra that share corners with twelve equivalent EuH12 cuboctahedra, faces with six equivalent EuH12 cuboctahedra, and faces with eight equivalent PdH6 octahedra. All Eu–H bond lengths are 2.71 Å. Pd is bonded to six equivalent H atoms to form PdH6 octahedra that share corners with six equivalent PdH6 octahedra and faces with eight equivalent EuH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–H bond lengths are 1.92 Å. H is bonded to four equivalent Eu and two equivalent Pd atoms to form a mixture of face, edge, and corner-sharing HEu4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1280415
title: Materials Data on LiH2CO3 by Materials Project

description: LiCH2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. 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 (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom.
DOI: 10.17188/1280416
title: Materials Data on Ti2NiH by Materials Project

description: Ti2NiH crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one Ti2H framework and one Ti2Ni4H framework. In the Ti2H framework, Ti is bonded in a 7-coordinate geometry to three H atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) Ti–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six equivalent Ti atoms to form face-sharing HTi6 octahedra. In the second H site, H is bonded to six equivalent Ti atoms to form a mixture of corner and face-sharing HTi6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the Ti2Ni4H framework, Ti is bonded to six equivalent Ni and two equivalent H atoms to form distorted TiNi6H2 hexagonal bipyramids that share faces with six equivalent TiNi6H2 hexagonal bipyramids and faces with two equivalent HTi4Ni4 tetrahedra. All Ti–Ni bond lengths are 2.52 Å. Both Ti–H bond lengths are 2.48 Å. Ni is bonded in a distorted single-bond geometry to three equivalent Ti and one H atom. The Ni–H bond length is 1.79 Å. H is bonded to four equivalent Ti and four equivalent Ni atoms to form HTi4Ni4 tetrahedra that share corners with four equivalent HTi4Ni4 tetrahedra and faces with four equivalent TiNi6H2 hexagonal bipyramids.
DOI: 10.17188/1280417
title: Materials Data on Ca4Mg4Fe3H22 by Materials Project

description: Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.38 Å) and six longer (2.42 Å) Ca–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.86 Å) and three longer (2.04 Å) Mg–H bond length. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Fe2+ atom. In the third H1- site, H1- is bonded to three equivalent Ca2+ and one Mg2+ atom to form distorted edge-sharing HCa3Mg tetrahedra.
DOI: 10.17188/1280418
title: Materials Data on CdH2(CO2)2 by Materials Project

description: Cd(HCOO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.65 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 1.10 Å. There is one shorter (1.26 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. Both C–O bond lengths are 1.27 Å. 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 distorted trigonal planar geometry to two equivalent Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom.
DOI: 10.17188/1280419
title: Materials Data on LiHS by Materials Project

description: LiSH crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Li–S bond lengths. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.
DOI: 10.17188/1280420
title: Materials Data on HCN by Materials Project

description: CNH is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is zero-dimensional and consists of two hydrogen cyanide molecules. C2+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a single-bond geometry to one C2+ atom. H1+ is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1280421
title: Materials Data on Na2Sn(H2N)6 by Materials Project

description: Na2Sn(NH2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–2.87 Å. Sn4+ is bonded in a cuboctahedral geometry to six equivalent N3- and six equivalent H1+ atoms. All Sn–N bond lengths are 2.54 Å. All Sn–H bond lengths are 2.29 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sn4+, two equivalent N3-, and one H1+ atom. Both N–N bond lengths are 1.49 Å. The N–H bond length is 1.71 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one N3- and two equivalent H1+ atoms. Both H–H bond lengths are 0.96 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom. The H–H bond length is 0.77 Å.