cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286504
title: Materials Data on CaZrSi2O7 by Materials Project

description: CaZrSi2O7 crystallizes in the monoclinic C2 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 2.30–2.65 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1286505
title: Materials Data on PrH20S4N5O16 by Materials Project

description: Pr(SO4)4(NH4)5 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twenty ammonium molecules and two Pr(SO4)4 ribbons oriented in the (0, 0, 1) direction. In each Pr(SO4)4 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.50–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom.
DOI: 10.17188/1286506
title: Materials Data on PH7N2O3 by Materials Project

description: (NH4)2P2N2H4O5H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and two P2N2H4O5 clusters. In each P2N2H4O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1286508
title: Materials Data on K3P3H4O11 by Materials Project

description: K3P3H4O11 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.90 Å. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 (1.05 Å) and one longer (1.50 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1286509
title: Materials Data on H22C10O3 by Materials Project

description: CH(CH2)4(CH3)3(CHO)2H2O crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen methane molecules, sixty-four methane molecules, forty-eight methane molecules, thirty-two methanol molecules, and sixteen water molecules.
DOI: 10.17188/1286510
title: Materials Data on H9C2N11O8 by Materials Project

description: C2N5H9(N3O4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ac1nqwip molecules and eight dinitramide molecules.
DOI: 10.17188/1286512
title: Materials Data on InPH4NO5 by Materials Project

description: InPO5NH4 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional and consists of eight ammonium molecules and one InPO5 framework. In the InPO5 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two In3+ atoms.
DOI: 10.17188/1286513
title: Materials Data on ReH22C4S4N8Cl8O3 by Materials Project

description: ReCl6(CN2H4S)4(H2O)3Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, four hexachlororhenium molecules, eight hydrochloric acid molecules, and twelve water molecules.
DOI: 10.17188/1286514
title: Materials Data on H8C2S3(NO3)2 by Materials Project

description: C2H8S3(NO3)2 is Theoretical Carbon Structure-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four ~{n}-(methylsulfonylsulfamoyl)methanesulfonamide molecules.
DOI: 10.17188/1286515
title: Materials Data on LiBH2C4O9 by Materials Project

description: LiBC4H2O9 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiBC4H2O9 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are four 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 (1.22 Å) and one longer (1.33 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 (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 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 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 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and 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 to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom.
DOI: 10.17188/1286518
title: Materials Data on ZrCd2H12(O3F4)2 by Materials Project

description: ZrCd2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrCd2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.16 Å) Zr–F bond lengths. Cd2+ is bonded to three O2- and four F1- atoms to form corner-sharing CdO3F4 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.36 Å. There are a spread of Cd–F bond distances ranging from 2.35–2.54 Å. There are six 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 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1286520
title: Materials Data on B5H2Pb2O11 by Materials Project

description: B5Pb2H2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.63 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.91 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a single-bond geometry to three Pb and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B and one Pb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the eighth O site, O is bonded in a single-bond geometry to one Pb and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom.
DOI: 10.17188/1286523
title: Materials Data on Ru4C12N2O13 by Materials Project

description: Ru4N2O(CO)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and four Ru4N2O clusters. In each Ru4N2O cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.20 Å) Ru–N bond lengths. In the third Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.21 Å) Ru–N bond lengths. In the fourth Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ru2+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1286524
title: Materials Data on KLi7(H2N)8 by Materials Project

description: KLi7(NH2)8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a distorted linear geometry to two equivalent H1+ atoms. Both K–H bond lengths are 2.29 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Li–N bond lengths. There are two shorter (2.29 Å) and two longer (2.30 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and four H1+ atoms. There are two shorter (2.11 Å) and two longer (2.21 Å) Li–N bond lengths. There are two shorter (2.16 Å) and two longer (2.26 Å) Li–H bond lengths. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.11 Å) and two longer (2.20 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent H1+ atoms. There are two shorter (2.16 Å) and two longer (2.27 Å) Li–N bond lengths. Both Li–H bond lengths are 2.27 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Li–N bond distances ranging from 2.01–2.09 Å. The Li–H bond length is 1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ 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 three Li1+ 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 four Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+, two Li1+, and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1286525
title: Materials Data on PH9C2N4O5 by Materials Project

description: C2N4H7OH2PO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ureidodiaminomethylium molecules and one H2PO4 ribbon oriented in the (0, 0, 1) direction. In the H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 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 (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1286526
title: Materials Data on ZnH12C2(N3Cl2)2 by Materials Project

description: ZnCl4(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and two ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.