cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286291
title: Materials Data on ZnH20S2(NO7)2 by Materials Project

description: ZnH12(SO7)2(NH3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen molecules, and two ZnH12(SO7)2 clusters. In each ZnH12(SO7)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.12 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 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. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one 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 single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.
DOI: 10.17188/1286292
title: Materials Data on CaAl2H16N9 by Materials Project

description: CaAl2N9H16 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CaAl2N9H16 ribbons oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 7-coordinate geometry to seven N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.54–2.95 Å. Al3+ is bonded in a tetrahedral geometry to four N+2.67- atoms. There is one shorter (1.85 Å) and three longer (1.89 Å) Al–N bond length. There are five inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+2.67- site, N+2.67- is bonded in a single-bond geometry to one Ca2+ atom. In the third N+2.67- site, N+2.67- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.67- atom.
DOI: 10.17188/1286293
title: Materials Data on PH10SN3O2 by Materials Project

description: NH4NH3PNH3SO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonium molecules, and two sulfanylphosphonamidic acid molecules.
DOI: 10.17188/1286315
title: Materials Data on CuH12Se(NO)4 by Materials Project

description: CuN3H9SeO4NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four hydrogen molecules, and four CuN3H9SeO4 clusters. In each CuN3H9SeO4 cluster, Cu2+ is bonded in a 4-coordinate geometry to three N1- and one O2- atom. There are a spread of Cu–N bond distances ranging from 1.97–2.07 Å. The Cu–O bond length is 2.54 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 Cu2+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1286317
title: Materials Data on NbCl4F by Materials Project

description: NbCl4F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl4F cluster. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. In the second Nb5+ site, Nb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing NbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.28 Å) and two longer (2.33 Å) Nb–Cl bond lengths. Both Nb–F bond lengths are 2.14 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1286318
title: Materials Data on KH8O4F by Materials Project

description: (K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight 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 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. 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 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1286319
title: Materials Data on ZnH10C4N6(ClO2)2 by Materials Project

description: ZnC4N6H10(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnC4N6H10(O2Cl)2 clusters. Zn2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Zn–O bond lengths. Both Zn–Cl bond lengths are 2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. There are five 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1286321
title: Materials Data on YHSO5 by Materials Project

description: Y(OH)(SO4) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.73 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.74 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom.
DOI: 10.17188/1286323
title: Materials Data on NaGdRe4(H2O5)4 by Materials Project

description: NaGdRe4(H2O5)4 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Na–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Gd–O bond lengths. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are five 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 bent 150 degrees geometry to one Na1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Re7+ atom.
DOI: 10.17188/1286324
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 is Tetraauricupride structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight nitric acid molecules.
DOI: 10.17188/1286325
title: Materials Data on Li3B5(HO5)2 by Materials Project

description: Li3B5O8(OH)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.48 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted edge-sharing OLi2B2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one H1+ atom.
DOI: 10.17188/1286326
title: Materials Data on BaP2(HO4)2 by Materials Project

description: BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.
DOI: 10.17188/1286327
title: Materials Data on Ca3B6(H4O5)4 by Materials Project

description: Ca3B6(H4O5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.74 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom.
DOI: 10.17188/1286328
title: Materials Data on Al2Si4O11 by Materials Project

description: Al2Si4O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al2Si4O11 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.68–1.97 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 three equivalent SiO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ 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 bent 150 degrees geometry to two Si4+ atoms.