cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200206
title: Materials Data on HRh by Materials Project

description: RhH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded to six equivalent H atoms to form a mixture of edge and corner-sharing RhH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–H bond lengths are 2.03 Å. H is bonded to six equivalent Rh atoms to form a mixture of edge and corner-sharing HRh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200207
title: Materials Data on TaH2 by Materials Project

description: TaH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Ta–H bond lengths are 1.97 Å. H is bonded to four equivalent Ta atoms to form a mixture of edge and corner-sharing HTa4 tetrahedra.
DOI: 10.17188/1200208
title: Materials Data on TbH2 by Materials Project

description: TbH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Tb–H bond lengths are 2.27 Å. H is bonded to four equivalent Tb atoms to form a mixture of edge and corner-sharing HTb4 tetrahedra.
DOI: 10.17188/1200209
title: Materials Data on Th(TiH3)2 by Materials Project

description: ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to nine H atoms. There are a spread of Th–H bond distances ranging from 2.31–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted hexagonal planar geometry to six H atoms. There is two shorter (1.83 Å) and four longer (1.91 Å) Ti–H bond length. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent H atoms. All Ti–H bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H is bonded in a trigonal planar geometry to one Th and two Ti atoms. In the second H site, H is bonded to two equivalent Th and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.
DOI: 10.17188/1200210
title: Materials Data on TiH2 by Materials Project

description: TiH2 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to four equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra.
DOI: 10.17188/1200211
title: Materials Data on TmH2 by Materials Project

description: TmH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent H atoms. All Tm–H bond lengths are 2.20 Å. H is bonded to four equivalent Tm atoms to form a mixture of edge and corner-sharing HTm4 tetrahedra.
DOI: 10.17188/1200212
title: Materials Data on VH2 by Materials Project

description: VH2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All V–H bond lengths are 1.83 Å. H1- is bonded to four equivalent V2+ atoms to form a mixture of corner and edge-sharing HV4 tetrahedra.
DOI: 10.17188/1200213
title: Materials Data on RbGa2P2H5O11 by Materials Project

description: RbGa2P2H3O10H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one RbGa2P2H3O10 framework. In the RbGa2P2H3O10 framework, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.94–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ga3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1200214
title: Materials Data on Re3As7 by Materials Project

description: Re3As7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Re+4.33+ is bonded in a 8-coordinate geometry to eight As+1.86- atoms. There are four shorter (2.59 Å) and four longer (2.63 Å) Re–As bond lengths. There are two inequivalent As+1.86- sites. In the first As+1.86- site, As+1.86- is bonded in a 4-coordinate geometry to three equivalent Re+4.33+ and one As+1.86- atom. The As–As bond length is 2.58 Å. In the second As+1.86- site, As+1.86- is bonded in a 8-coordinate geometry to four equivalent Re+4.33+ atoms.
DOI: 10.17188/1200216
title: Materials Data on YAg by Materials Project

description: YAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Y–Ag bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1200217
title: Materials Data on ScH3NCl3 by Materials Project

description: ScNH3Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ScNH3Cl3 ribbon oriented in the (1, 1, -1) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.28 Å. There are a spread of Sc–Cl bond distances ranging from 2.39–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ 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 Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sc3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms.
DOI: 10.17188/1200219
title: Materials Data on Na3H6Rh by Materials Project

description: Na3RhH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.16–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Na–H bond distances ranging from 2.24–2.65 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.40–2.50 Å. Rh3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Rh–H bond distances ranging from 1.66–1.69 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Rh3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Rh3+ atom. In the third H1- site, H1- is bonded to four Na1+ and one Rh3+ atom to form a mixture of distorted corner, edge, and face-sharing HNa4Rh square pyramids. In the fourth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Rh3+ atom.
DOI: 10.17188/1200220
title: Materials Data on CdH6(CO3)2 by Materials Project

description: CdH6(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.40 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.36 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. Both C–O bond lengths are 1.27 Å. 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 (1.27 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six 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 1-coordinate geometry to one Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one C2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom.
DOI: 10.17188/1200221
title: Materials Data on SmAg by Materials Project

description: SmAg is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Sm–Ag bond lengths are 3.22 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1200222
title: Materials Data on AlBP2H5NO9 by Materials Project

description: AlBP2HO9NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one AlBP2HO9 framework. In the AlBP2HO9 framework, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one B3+, and one H1+ atom.
DOI: 10.17188/1200223
title: Materials Data on ZnH20Se2(NO7)2 by Materials Project

description: ZnH12(SeO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one ZnH12(SeO7)2 sheet oriented in the (1, 0, 0) direction. In the ZnH12(SeO7)2 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.16 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. 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 (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a 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 0.99 Å. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.69 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.
DOI: 10.17188/1200224
title: Materials Data on RbGaBP2HO9 by Materials Project

description: RbGaBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.28 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1200225
title: Materials Data on AlH36C12S6(ClO2)3 by Materials Project

description: (CH3)24(Al(SO)6)2(Cl2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrochloric acid molecules, thirty-six methane molecules, and three Al(SO)6 clusters. In each Al(SO)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.92 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom.
DOI: 10.17188/1200226
title: Materials Data on KHoH8RuC6(N3O2)2 by Materials Project

description: RuKHoC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ruthenium molecules; eight water molecules; and two KHoC6H4(N3O)2 sheets oriented in the (0, 0, 1) direction. In each KHoC6H4(N3O)2 sheet, K1+ is bonded in a 2-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (3.08 Å) and two longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.93 Å. Ho3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Ho–N bond lengths. Both Ho–O bond lengths are 2.40 Å. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Ho3+, and one C+1.33+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+, one Ho3+, and one C+1.33+ atom. 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 water-like geometry to one K1+, one Ho3+, and two equivalent H1+ atoms.
DOI: 10.17188/1200227
title: Materials Data on H12C4NClO4 by Materials Project

description: (CH3)4NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.