cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287675
title: Materials Data on KBePO4 by Materials Project

description: KBePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Be2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Be2+, and one P5+ atom.
DOI: 10.17188/1287676
title: Materials Data on GeO2 by Materials Project

description: GeO2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Ge–O bond length. O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1287677
title: Materials Data on Cs2MgFe(CN)6 by Materials Project

description: Cs2Mg(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Mg(CN)6 framework. In the Cs2Mg(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent MgN6 octahedra. All Cs–N bond lengths are 3.73 Å. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Mg–N bond lengths are 2.17 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Mg2+, and one C+1.83+ atom.
DOI: 10.17188/1287678
title: Materials Data on NdP5 by Materials Project

description: NdP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of Nd–P bond distances ranging from 3.03–3.08 Å. There are three inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to two equivalent Nd3+ and two P+0.60- atoms to form a mixture of corner and edge-sharing PNd2P2 tetrahedra. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.60- site, P+0.60- is bonded to two equivalent Nd3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PNd2P2 tetrahedra. Both P–P bond lengths are 2.22 Å. In the third P+0.60- site, P+0.60- is bonded to one Nd3+ and three P+0.60- atoms to form distorted PNdP3 tetrahedra that share corners with nine PNd2P2 tetrahedra and an edgeedge with one PNdP3 tetrahedra. The P–P bond length is 2.21 Å.
DOI: 10.17188/1287680
title: Materials Data on Li3H6Rh by Materials Project

description: Li3RhH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.04–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.86–2.27 Å. Rh3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Rh–H bond distances ranging from 1.64–1.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three Li1+ and one Rh3+ atom. In the third H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Rh3+ atom. In the fourth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Rh3+ atom.
DOI: 10.17188/1287683
title: Materials Data on B8H10N by Materials Project

description: (BH)3B5NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B5NH7 clusters. In each B5NH7 cluster, there are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.70 Å) B–H bond length. In the third B+0.75- site, B+0.75- is bonded in a 2-coordinate geometry to one N2- and two H+0.80+ atoms. The B–N bond length is 1.58 Å. There is one shorter (1.19 Å) and one longer (1.76 Å) B–H bond length. In the fourth B+0.75- site, B+0.75- is bonded in a distorted bent 120 degrees geometry to one N2- and one H+0.80+ atom. The B–N bond length is 1.70 Å. The B–H bond length is 1.18 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted water-like geometry to two H+0.80+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. N2- is bonded in a 1-coordinate geometry to four B+0.75- and one H+0.80+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H+0.80+ sites. In the first H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one N2- atom. In the second H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the third H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fourth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the fifth H+0.80+ site, H+0.80+ is bonded in a single-bond geometry to one B+0.75- atom. In the sixth H+0.80+ site, H+0.80+ is bonded in a 1-coordinate geometry to three B+0.75- atoms.
DOI: 10.17188/1287684
title: Materials Data on SbHC2NCl11 by Materials Project

description: C2NHCl5SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2NHCl5 clusters and four SbCl6 clusters. In each C2NHCl5 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The C–N bond length is 1.49 Å. All C–Cl bond lengths are 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.31 Å. Both C–Cl bond lengths are 1.67 Å. N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1287685
title: Materials Data on SmH5(SeO4)2 by Materials Project

description: SmH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two SmH3Se2O7 sheets oriented in the (0, 0, 1) direction. In each SmH3Se2O7 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.53 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 distorted 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 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.
DOI: 10.17188/1287686
title: Materials Data on Na2TiSi4H4O13 by Materials Project

description: Na2TiSi4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.01 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 corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1287687
title: Materials Data on TiH2N2OF4 by Materials Project

description: (TiOF4)4(N2)3(NH4)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of six ammonia molecules; two ammonium molecules; and two TiOF4 ribbons oriented in the (0, 1, 0) direction. In each TiOF4 ribbon, Ti4+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing TiO2F4 octahedra. The corner-sharing octahedral tilt angles are 30°. Both Ti–O bond lengths are 2.02 Å. All Ti–F bond lengths are 1.86 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1287688
title: Materials Data on PrH(SeO3)2 by Materials Project

description: PrH(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.78 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.80 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted 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 four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.
DOI: 10.17188/1287689
title: Materials Data on TlCuHCO4 by Materials Project

description: CuTlCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.59 Å. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–2.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three 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 C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Tl1+, and one C4+ atom.
DOI: 10.17188/1287690
title: Materials Data on H9PtN2ClO2 by Materials Project

description: PtN2H7OClH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four PtN2H7OCl clusters. In each PtN2H7OCl cluster, Pt2+ is bonded in a rectangular see-saw-like geometry to two N3-, one O2-, and one Cl1- atom. Both Pt–N bond lengths are 2.06 Å. The Pt–O bond length is 2.05 Å. The Pt–Cl bond length is 2.32 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven 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 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a distorted single-bond geometry to one Pt2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1287691
title: Materials Data on Sb3H36(C3I2)4 by Materials Project

description: ((CH3)4Sb)3(I)8 crystallizes in the cubic I-43d space group. The structure is zero-dimensional and consists of thirty-two hydriodic acid molecules and twelve (CH3)4Sb clusters. In each (CH3)4Sb cluster, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Sb+1.33+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. Sb+1.33+ is bonded in a tetrahedral geometry to four equivalent C+2.67- atoms. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom.
DOI: 10.17188/1287692
title: Materials Data on Ba2Mg3H10 by Materials Project

description: Ba2Mg3H10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to thirteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.63–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with four equivalent BaH12 cuboctahedra, corners with two equivalent MgH6 octahedra, an edgeedge with one BaH12 cuboctahedra, edges with two equivalent MgH6 octahedra, and faces with five MgH6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–H bond distances ranging from 2.69–2.96 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted MgH6 octahedra that share corners with two equivalent BaH12 cuboctahedra, corners with three MgH6 octahedra, an edgeedge with one MgH6 octahedra, and faces with two equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Mg–H bond distances ranging from 1.90–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with five MgH6 octahedra and faces with three equivalent BaH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Mg–H bond distances ranging from 1.92–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with four MgH6 octahedra, edges with two equivalent BaH12 cuboctahedra, and edges with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mg–H bond distances ranging from 1.93–1.98 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Mg2+ atoms. In the fifth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Mg2+ atoms. In the sixth H1- site, H1- is bonded in a 4-coordinate geometry to three Ba2+ and one Mg2+ atom. In the seventh H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a 2-coordinate geometry to three Ba2+ and two Mg2+ atoms.
DOI: 10.17188/1287693
title: Materials Data on H7C3N3O5 by Materials Project

description: (CNHO)3(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four cyanuric acid molecules and eight water molecules.