cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286486
title: Materials Data on SiH14(O2F3)2 by Materials Project

description: (H2)2SiH10(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules and one SiH10(O2F3)2 sheet oriented in the (1, 0, 0) direction. In the SiH10(O2F3)2 sheet, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.75 Å. There are five inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the third H+0.71+ site, H+0.71+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fourth H+0.71+ site, H+0.71+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H+0.71+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H+0.71+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H+0.71+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1286487
title: Materials Data on Na2Si(H5O4)2 by Materials Project

description: Na2Si(H5O4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2Si(H5O4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 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 1.00 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 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 1.00 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. 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. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the tenth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Si4+, and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1286488
title: Materials Data on PH6NO3 by Materials Project

description: NH4PO3H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two PO3H2 ribbons oriented in the (0, 0, 1) direction. In each PO3H2 ribbon, P5+ is bonded in a distorted tetrahedral geometry to one H+0.67+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1286491
title: Materials Data on CuH8CN5Cl3 by Materials Project

description: (CuCN4HCl)2(NH2)2(H2)3(HCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight hydrochloric acid molecules, six hydrogen molecules, and four CuCN4HCl clusters. In each CuCN4HCl cluster, Cu2+ is bonded in a bent 150 degrees geometry to one N+2.20- and one Cl1- atom. The Cu–N bond length is 1.82 Å. The Cu–Cl bond length is 2.08 Å. C4+ is bonded in a 1-coordinate geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.27–1.43 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.40 Å. In the second N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+2.20- atom. The N–N bond length is 1.37 Å. In the third N+2.20- site, N+2.20- is bonded in a single-bond geometry to one N+2.20- and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one C4+ and one N+2.20- atom. H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1286492
title: Materials Data on CsH24Ru(SO10)2 by Materials Project

description: CsRuH24(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 (3.36 Å) and six longer (3.57 Å) Cs–O bond lengths. Ru3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.04 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ru3+ 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: 10.17188/1286494
title: Materials Data on SrZnH6O5 by Materials Project

description: SrZnH6O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.58–2.69 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SrO7 pentagonal bipyramids and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1286496
title: Materials Data on Ca3Be2P4(HO2)10 by Materials Project

description: Ca3Be2P4(HO2)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 Å) Be–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 a cornercorner with one CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. 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 a cornercorner with one CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. 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 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Be2+, 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 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms.
DOI: 10.17188/1286497
title: Materials Data on K2Cu5H8(Cl4O3)2 by Materials Project

description: K2Cu5H8(O3Cl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to one H1+, two equivalent O2-, and seven Cl1- atoms. The K–H bond length is 2.89 Å. There are one shorter (2.76 Å) and one longer (3.07 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.24–3.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are two shorter (2.32 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.21–2.91 Å. In the third Cu2+ site, Cu2+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing CuCl3O3 octahedra. There are one shorter (2.01 Å) and two longer (2.04 Å) Cu–O bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.27–2.73 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 0.98 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 single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three Cu2+ atoms.
DOI: 10.17188/1286498
title: Materials Data on GeH12(NF2)4 by Materials Project

description: (NH)2(NH4)2GeH2F8 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight ammonium molecules, and four GeH2F8 clusters. In each GeH2F8 cluster, Ge4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ge–F bond distances ranging from 1.80–1.91 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.46 Å) H–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ge4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1286499
title: Materials Data on CsB6H8O7 by Materials Project

description: CsB3H5O4(HBO1)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydroxyboron(iv) molecules and four CsB3H5O4 clusters. In each CsB3H5O4 cluster, Cs is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.11 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.43 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Cs, one B, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one B, and one H atom. In the fourth O site, O is bonded in a water-like geometry to one Cs and two H atoms.
DOI: 10.17188/1286502
title: Materials Data on Zn2P2HNO8 by Materials Project

description: (Zn2P2HO8)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Zn2P2HO8 framework. In the Zn2P2HO8 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 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 ZnO4 tetrahedra. 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 five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1286503
title: Materials Data on Ca4Al2H22CO20 by Materials Project

description: (CaOH2)3CaAl2CH4O7(H2O2)4(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ac1o3uwx molecules, two water molecules, eight water molecules, one CaAl2CH4O7 cluster, and one CaOH2 cluster. In the CaAl2CH4O7 cluster, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 1.77 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Al–O bond length. C4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.32–2.01 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 0.87 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.86 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (0.73 Å) and one longer (1.28 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.92 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the CaOH2 cluster, Ca2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ca–O bond length is 1.77 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.51 Å. O2- is bonded in a 1-coordinate geometry to one Ca2+ and two H1+ atoms.