cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278523
title: Materials Data on Ta2H4O7 by Materials Project

description: H4OTa2O6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four water molecules and one HTaO3 framework. In the HTaO3 framework, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Ta–O bond distances ranging from 1.89–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.15 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ta5+ and one H1+ atom.
DOI: 10.17188/1278524
title: Materials Data on Ta2H4O7 by Materials Project

description: H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.86–2.12 Å. There are three 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 0.97 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. Both H–O bond lengths are 1.23 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three H1+ atoms.
DOI: 10.17188/1278526
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. 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 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eleventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba and two H atoms.
DOI: 10.17188/1278527
title: Materials Data on Te(HO)6 by Materials Project

description: Te(OH)6 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Te(OH)6 cluster. 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1278528
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four water molecules.
DOI: 10.17188/1278529
title: Materials Data on NaHO by Materials Project

description: NaOH crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NaOH 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 two equivalent H1+ and three O2- atoms. Both Na–H bond lengths are 2.25 Å. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four equivalent O2- atoms. The Na–H bond length is 2.25 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) Na–O bond lengths. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and 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 single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1278530
title: Materials Data on LiHO by Materials Project

description: LiOH crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one LiOH sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–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 0.97 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1278531
title: Materials Data on La4Rh3 by Materials Project

description: La4Rh3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.87 Å) and three longer (3.41 Å) La–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight equivalent La atoms.
DOI: 10.17188/1278533
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four water molecules.
DOI: 10.17188/1278534
title: Materials Data on Te(HO)6 by Materials Project

description: Te(OH)6 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Te(OH)6 cluster. 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 1.01 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. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.
DOI: 10.17188/1278536
title: Materials Data on Ba(H2O3)2 by Materials Project

description: Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 2.76 Å. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.28 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.48 Å) H–O bond length. In the second 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 third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to one Ba and two O atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fifth 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 sixth 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 seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.38 Å. In the fourth O site, O is bonded in a water-like geometry to two Ba and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one H, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one H atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ba and one O atom.
DOI: 10.17188/1278537
title: Materials Data on H2SeO4 by Materials Project

description: H2SeO4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are four 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 (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 (1.65 Å) H–O bond length. In the fourth 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. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom.
DOI: 10.17188/1278543
title: Materials Data on Si2H2O5 by Materials Project

description: Si2H2O5 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two Si2H2O5 sheets oriented in the (1, 0, 0) direction. there are two 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. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent 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 distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.
DOI: 10.17188/1278544
title: Materials Data on H7NO6 by Materials Project

description: NH5O5H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitric acid, dihydrate molecules and four water molecules.
DOI: 10.17188/1278545
title: Materials Data on FeHO2 (SG:1) 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: 10.17188/1278546
title: Materials Data on U3(HO5)2 by Materials Project

description: U3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.88–2.34 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of U–O bond distances ranging from 1.83–2.45 Å. 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 distorted bent 120 degrees geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1278547
title: Materials Data on H7NO6 by Materials Project

description: NH7O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 13444-83-2 molecules. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.42 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.
DOI: 10.17188/1278550
title: Materials Data on MnHO2 (SG:31) 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: 10.17188/1278551
title: Materials Data on Si2H2O5 by Materials Project

description: Si2H2O5 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Si2H2O5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.64 Å) Si–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 0.98 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom.