cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287872
title: Materials Data on KNbO3 by Materials Project

description: KNbO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.80–3.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.91 Å) and three longer (2.19 Å) Nb–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1287873
title: Materials Data on Sr3(AlSn)2 by Materials Project

description: Sr3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Sr–Al bond lengths are 3.45 Å. There are four shorter (3.46 Å) and one longer (3.53 Å) Sr–Sn bond lengths. In the second Sr site, Sr is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of edge and face-sharing SrAl8Sn4 cuboctahedra. All Sr–Al bond lengths are 3.59 Å. All Sr–Sn bond lengths are 3.78 Å. Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.54 Å. Both Al–Sn bond lengths are 2.75 Å. Sn is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms.
DOI: 10.17188/1287874
title: Materials Data on Ba3(AlSn)2 by Materials Project

description: Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of face and edge-sharing BaAl8Sn4 cuboctahedra. All Ba–Al bond lengths are 3.74 Å. All Ba–Sn bond lengths are 3.87 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Ba–Al bond lengths are 3.64 Å. There are four shorter (3.64 Å) and one longer (3.80 Å) Ba–Sn bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.56 Å. Both Al–Sn bond lengths are 2.79 Å. Sn is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.
DOI: 10.17188/1287875
title: Materials Data on NaCdAs by Materials Project

description: NaCdAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five equivalent As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with eight equivalent CdAs4 tetrahedra, corners with eight equivalent NaAs5 trigonal bipyramids, edges with six equivalent CdAs4 tetrahedra, and edges with six equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.27 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with eight equivalent CdAs4 tetrahedra, corners with eight equivalent NaAs5 trigonal bipyramids, edges with two equivalent CdAs4 tetrahedra, and edges with six equivalent NaAs5 trigonal bipyramids. There are three shorter (2.77 Å) and one longer (2.86 Å) Cd–As bond lengths. As3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1287876
title: Materials Data on TlCdSb by Materials Project

description: CdTlSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing CdSb4 tetrahedra. There are a spread of Cd–Sb bond distances ranging from 2.95–3.06 Å. Tl1+ is bonded in a distorted single-bond geometry to one Sb3- atom. The Tl–Sb bond length is 3.42 Å. Sb3- is bonded in a 5-coordinate geometry to four equivalent Cd2+ and one Tl1+ atom.
DOI: 10.17188/1287877
title: Materials Data on Sb2Au by Materials Project

description: AuSb2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Au1- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing AuSb6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Au–Sb bond lengths are 2.82 Å. Sb+0.50+ is bonded in a trigonal planar geometry to three equivalent Au1- atoms.
DOI: 10.17188/1287878
title: Materials Data on CsRb2SiF7 by Materials Project

description: CsRb2SiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four equivalent SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (2.98 Å) and four longer (3.15 Å) Cs–F bond lengths. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.12 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Si4+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent Rb1+ atoms to form corner-sharing FCs2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent Rb1+, and one Si4+ atom.
DOI: 10.17188/1287879
title: Materials Data on TbMg3 by Materials Project

description: TbMg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tb atoms. All Mg–Mg bond lengths are 3.17 Å. All Mg–Tb bond lengths are 3.17 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Tb atoms. All Mg–Tb bond lengths are 3.66 Å. Tb is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1287880
title: Materials Data on SmF3 by Materials Project

description: SmF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sm–F bond distances ranging from 2.38–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1287881
title: Materials Data on K2Be2PbF8 by Materials Project

description: K2Be2PbF8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.87 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.55 Å) and three longer (1.58 Å) Be–F bond length. Pb2+ is bonded in a 12-coordinate geometry to six equivalent F1- atoms. All Pb–F bond lengths are 2.59 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+, one Be2+, and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Be2+ atom.
DOI: 10.17188/1287882
title: Materials Data on H24RuC7S3NCl3O4 by Materials Project

description: (CH3)6RuS3(OCl)3CNH6O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, four methylhydroxyammonium molecules, and four RuS3(OCl)3 clusters. In each RuS3(OCl)3 cluster, Ru2+ is bonded in an octahedral geometry to three S2- and three Cl1- atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ru–S bond lengths. All Ru–Cl bond lengths are 2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.51 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru2+ and one O2- atom. The S–O bond length is 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.
DOI: 10.17188/1287883
title: Materials Data on NaAgF4 by Materials Project

description: NaAgF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.47 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ag3+ atom.
DOI: 10.17188/1287884
title: Materials Data on LiH20C8BrO4 by Materials Project

description: LiC8H20O4Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiC8H20O4Br clusters. Li1+ is bonded to four O2- and one Br1- atom to form distorted LiBrO4 trigonal bipyramids that share corners with four CH3O tetrahedra. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. The Li–Br bond length is 2.62 Å. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the third C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the fourth C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiBrO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. Br1- is bonded in a single-bond geometry to one Li1+ atom.
DOI: 10.17188/1287885
title: Materials Data on LiH20C8ClO4 by Materials Project

description: LiC8H20O4Cl is High Pressure Cadmuum Telluride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four LiC8H20O4Cl clusters. Li1+ is bonded to four O2- and one Cl1- atom to form LiClO4 trigonal bipyramids that share corners with four CH3O tetrahedra. There are two shorter (2.12 Å) and two longer (2.14 Å) Li–O bond lengths. The Li–Cl bond length is 2.42 Å. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiClO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. The C–O bond length is 1.44 Å. In the third C+1.50- site, C+1.50- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.11 Å. The C–O bond length is 1.44 Å. In the fourth C+1.50- site, C+1.50- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one LiClO4 trigonal bipyramid. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.50- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two C+1.50- atoms. Cl1- is bonded in a single-bond geometry to one Li1+ atom.
DOI: 10.17188/1287887
title: Materials Data on HgH3CSO3 by Materials Project

description: HgSO3CH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one HgSO3 framework. In the HgSO3 framework, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and five O2- atoms. The Hg–Hg bond length is 2.59 Å. There are a spread of Hg–O bond distances ranging from 2.25–3.02 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Hg1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg1+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one S2- atom.
DOI: 10.17188/1287888
title: Materials Data on NdH32C8N4Cl7 by Materials Project

description: NdCl6((CH3)2NH2)2C4N2H16Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four dimethylazanium molecules, two C4N2H16Cl clusters, and two NdCl6 clusters. In each C4N2H16Cl cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a distorted tetrahedral geometry to two C2- and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.06 Å) N–H bond length. There are eight 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 C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.09 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. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent H1+ atoms. In each NdCl6 cluster, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.75–2.78 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1287889
title: Materials Data on SmP2H9O11 by Materials Project

description: SmP2H9O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.67 Å. There are two 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 1.52–1.64 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. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth 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 ninth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1287890
title: Materials Data on CsGaH24(SO10)2 by Materials Project

description: CsGaH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.34 Å) and six longer (3.49 Å) Cs–O bond lengths. Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 1.98 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom.
DOI: 10.17188/1287891
title: Materials Data on AgB10H26C6N by Materials Project

description: Ag(BH)3(BH)7C6NH16 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight boranediylradical molecules, four triethylammonium molecules, and four Ag(BH)3 clusters. In each Ag(BH)3 cluster, Ag1+ is bonded in a 3-coordinate geometry to three H1+ atoms. There are a spread of Ag–H bond distances ranging from 2.09–2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.22 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.21 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.23 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom. In the third H1+ site, H1+ is bonded in a distorted water-like geometry to one Ag1+ and one B atom.