cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276424
title: Materials Data on CsAlF4 by Materials Project

description: CsAlF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.52 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.65 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.92 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Al–F bond distances ranging from 1.77–1.93 Å. In the third Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There is four shorter (1.81 Å) and two longer (1.84 Å) Al–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Al3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Al3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom.
DOI: 10.17188/1276425
title: Materials Data on SeS4N3Cl5 by Materials Project

description: N3SeS4Cl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. Se2- is bonded to six Cl1- atoms to form corner-sharing SeCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Se–Cl bond distances ranging from 2.23–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.01 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se2- and two S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms.
DOI: 10.17188/1276426
title: Materials Data on V2P2PbO10 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1276428
title: Materials Data on SbSeCl7O by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1276429
title: Materials Data on CsUP3O11 by Materials Project

description: CsUP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.46 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U6+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U6+, 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 distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U6+ atom.
DOI: 10.17188/1276431
title: Materials Data on TaP4(SCl)5 by Materials Project

description: TaCl5P4S5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tantalum chloride (tacl5) molecules and four tetraphosphorus pentasulfide molecules.
DOI: 10.17188/1276432
title: Materials Data on CsAuF4 by Materials Project

description: CsAuF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.55 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and one Au3+ atom.
DOI: 10.17188/1276433
title: Materials Data on Cu3BiTe2ClO8 by Materials Project

description: Cu3Bi(TeO3)2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. The Cu–Cl bond length is 3.07 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.
DOI: 10.17188/1276434
title: Materials Data on ReP(Cl2O)3 by Materials Project

description: ReP(OCl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReP(OCl2)3 clusters. Re7+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Re–O bond distances ranging from 1.71–2.43 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.39 Å. P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1276435
title: Materials Data on Cs2IrF6 by Materials Project

description: Cs2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–F bond distances ranging from 3.20–3.31 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Ir–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ir4+ atom.
DOI: 10.17188/1276436
title: Materials Data on Cs2I4O11 by Materials Project

description: Cs2O11I4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.65 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.97–2.54 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.98–2.47 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.
DOI: 10.17188/1276437
title: Materials Data on NdCu3Se2ClO8 by Materials Project

description: NdCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.13 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (2.01 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Nd3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing ONdCu3 tetrahedra. Cl1- is bonded in a distorted hexagonal planar geometry to six Cu2+ atoms.
DOI: 10.17188/1276438
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.
DOI: 10.17188/1276439
title: Materials Data on Cs3Sm(PS4)2 by Materials Project

description: Cs3Sm(PS4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.19 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Sm3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+, one Sm3+, and one P5+ atom.
DOI: 10.17188/1276440
title: Materials Data on Rb5Th(PS4)3 by Materials Project

description: Rb5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.78 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.
DOI: 10.17188/1276441
title: Materials Data on AlH14C4NOF4 by Materials Project

description: N(CH3)4AlH2OF4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetramethylammonium molecules and one AlH2OF4 cluster. In the AlH2OF4 cluster, Al3+ is bonded to one O2- and three F1- atoms to form edge-sharing AlOF3 tetrahedra. The Al–O bond length is 1.69 Å. There are a spread of Al–F bond distances ranging from 1.67–1.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. O2- is bonded in a water-like geometry to one Al3+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to two H1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.