cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738345
title: Materials Data on KNa3H4 by Materials Project

description: KNa3H4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra and edges with twelve equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.56 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.56 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Na1+ atoms to form HNa6 octahedra that share corners with six equivalent HNa6 octahedra and edges with twelve HK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All H–Na bond lengths are 2.56 Å. In the third H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738346
title: Materials Data on YbCu5Sn by Materials Project

description: YbCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Yb–Cu bond distances ranging from 2.91–3.32 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Yb, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuYb3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.55 Å. Both Cu–Sn bond lengths are 2.77 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and one Sn atom. The Cu–Cu bond length is 3.02 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Yb, five Cu, and three equivalent Sn atoms. There are one shorter (2.61 Å) and two longer (3.04 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Yb and ten Cu atoms.
DOI: 10.17188/1738347
title: Materials Data on BaLa2Ti3O10 by Materials Project

description: BaLa2Ti3O10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.54–3.03 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1738348
title: Materials Data on YBeNF6 by Materials Project

description: BeYNF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.47 Å. N1+ is bonded in an L-shaped geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Be2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one N1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one Y3+ atom.
DOI: 10.17188/1738349
title: Materials Data on Li3Cr3(PO4)4 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: 10.17188/1738350
title: Materials Data on K2TaAgBr6 by Materials Project

description: K2TaAgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent AgBr6 octahedra. All K–Br bond lengths are 3.87 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.63 Å. Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.84 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Ag1+ atom.
DOI: 10.17188/1738351
title: Materials Data on LiCoP2O7 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: 10.17188/1738352
title: Materials Data on EuGaPt by Materials Project

description: EuPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ga atoms. There are a spread of Eu–Pt bond distances ranging from 3.09–3.38 Å. There are a spread of Eu–Ga bond distances ranging from 3.14–3.32 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.65–2.70 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Pt atoms.
DOI: 10.17188/1738353
title: Materials Data on Mg14CoNi by Materials Project

description: Mg14CoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Co and one Ni atom. The Mg–Co bond length is 2.72 Å. The Mg–Ni bond length is 2.72 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, corner, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.35 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg, one Co, and one Ni atom. The Mg–Co bond length is 2.72 Å. The Mg–Ni bond length is 2.73 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Co atom. The Mg–Co bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Ni atom. The Mg–Ni bond length is 2.88 Å. Co is bonded in a 12-coordinate geometry to eight Mg atoms. Ni is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1738354
title: Materials Data on LiHo(SO4)2 by Materials Project

description: LiHo(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.87 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Ho–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ho3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one S6+ atom.
DOI: 10.17188/1738356
title: Materials Data on Sb4Te7Pb by Materials Project

description: PbSb4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PbSb2Te4 sheet oriented in the (0, 0, 1) direction and one Sb2Te3 sheet oriented in the (0, 0, 1) direction. In the PbSb2Te4 sheet, Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.25 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.03 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSb3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the Sb2Te3 sheet, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb3+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms.
DOI: 10.17188/1738357
title: Materials Data on K2Cd3SnAs4 by Materials Project

description: K2Cd3SnAs4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six As3- atoms to form KAs6 octahedra that share corners with five equivalent SnAs4 tetrahedra, corners with seven CdAs4 tetrahedra, edges with six KAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with five CdAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.31–3.54 Å. In the second K1+ site, K1+ is bonded to six As3- atoms to form KAs6 octahedra that share a cornercorner with one SnAs4 tetrahedra, corners with eleven CdAs4 tetrahedra, edges with six KAs6 octahedra, edges with two equivalent SnAs4 tetrahedra, and edges with four CdAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.38–3.59 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with two equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, edges with three KAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Cd–As bond distances ranging from 2.76–2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three KAs6 octahedra, an edgeedge with one CdAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Cd–As bond distances ranging from 2.63–3.10 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six KAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three KAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Cd–As bond distances ranging from 2.67–3.08 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six KAs6 octahedra, corners with two equivalent SnAs4 tetrahedra, corners with four equivalent CdAs4 tetrahedra, edges with three KAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are two shorter (2.69 Å) and two longer (2.77 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three K1+ and four Cd2+ atoms to form distorted edge-sharing AsK3Cd4 pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, three Cd2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, three Cd2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to three K1+, two Cd2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1738358
title: Materials Data on K2RbTlBr6 by Materials Project

description: (K)2RbTlBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbTlBr6 framework. In the RbTlBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.23 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.77 Å. Br1- is bonded in a linear geometry to one Rb1+ and one Tl3+ atom.
DOI: 10.17188/1738360
title: Materials Data on Ga2CoIr by Materials Project

description: IrCoGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrCoGa2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Ga atoms. Both Ir–Ga bond lengths are 2.38 Å. Co is bonded in a linear geometry to two equivalent Ga atoms. Both Co–Ga bond lengths are 2.40 Å. Ga is bonded in a linear geometry to one Ir and one Co atom.
DOI: 10.17188/1738361
title: Materials Data on TiFeP by Materials Project

description: FeTiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent P atoms. There are a spread of Ti–Fe bond distances ranging from 2.69–2.81 Å. There are three shorter (2.56 Å) and two longer (2.57 Å) Ti–P bond lengths. Fe is bonded to six equivalent Ti and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeTi6P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.29 Å. P is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Fe atoms.
DOI: 10.17188/1738362
title: Materials Data on Rb2CdC2Cl2O5 by Materials Project

description: Rb2CdC2O5Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.33 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.80 Å. Cd2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. Both Cd–Cl bond lengths are 2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.51 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Cd2+, and one O2- atom.
DOI: 10.17188/1738363
title: Materials Data on NaO8 by Materials Project

description: NaO8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaO8 sheets oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) O–O bond length. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. In the fifth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one O atom.
DOI: 10.17188/1738364
title: Materials Data on Si5H15C4NO12 by Materials Project

description: N(CH3)4Si5(HO4)3 is Low Tridymite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two tetramethylammonium molecules and one Si5(HO4)3 framework. In the Si5(HO4)3 framework, there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third 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 (1.70 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Si4+ and three H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.