cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263180
title: Materials Data on U(CrSi)2 by Materials Project

description: U(CrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.02 Å. Cr+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. All Cr–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1263181
title: Materials Data on SrSO4 by Materials Project

description: SrSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one S6+ atom.
DOI: 10.17188/1263182
title: Materials Data on Y(FeSi)2 by Materials Project

description: YFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.09 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.56 Å.
DOI: 10.17188/1263183
title: Materials Data on SmMg2 by Materials Project

description: SmMg2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sm atoms to form a mixture of face, edge, and corner-sharing MgSm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Sm bond lengths are 3.58 Å. Sm is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Sm atoms. All Sm–Sm bond lengths are 3.73 Å.
DOI: 10.17188/1263184
title: Materials Data on Ca(SiNi)2 by Materials Project

description: Ca(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.50 Å.
DOI: 10.17188/1263185
title: Materials Data on LaNbO4 by Materials Project

description: LaNbO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.90 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Nb5+ atom.
DOI: 10.17188/1263186
title: Materials Data on La2RuO5 by Materials Project

description: La2RuO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.05 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ru4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and two equivalent Ru4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and one Ru4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru4+ atom.
DOI: 10.17188/1263187
title: Materials Data on P by Materials Project

description: P is alpha Po structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. P is bonded to six equivalent P atoms to form a mixture of edge and corner-sharing PP6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All P–P bond lengths are 2.45 Å.
DOI: 10.17188/1263188
title: Materials Data on Nd4Sb3 by Materials Project

description: Nd4Sb3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd+2.25+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing NdSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°. There are three shorter (3.17 Å) and three longer (3.43 Å) Nd–Sb bond lengths. Sb3- is bonded to eight equivalent Nd+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd8 hexagonal bipyramids.
DOI: 10.6084/m9.figshare.8081129.v4
title: Gas fluxes and biological and physiochemical measurements made across an Arctic forefield.

description: Halocarbon fluxes measured using dynamic flux chambers across a retreating glacier's forefield, at Midtre Lovenbreen, Svalbard. Also included in this dataset, are physiochemical and biological parameters of the soil where each chamber measurement was conducted. If using this data, please cite the original paper: Macdonald, M. L., Wadham, J. L., Young, D., Lunder, C. R., Hermansen, O., Lamarche-Gagnon, G., and O'Doherty, S.: Consumption of CH3Cl, CH3Br, and CH3I and emission of CHCl3, CHBr3, and CH2Br2 from the forefield of a retreating Arctic glacier, Atmos. Chem. Phys., 20, 7243–7258, https://doi.org/10.5194/acp-20-7243-2020, 2020.
DOI: 10.6084/m9.figshare.8081129.v3
title: Gas fluxes and biological and physiochemical measurements made across an Arctic forefield.

description: Halocarbon fluxes measured using dynamic flux chambers across a retreating glacier's forefield, at Midtre Lovenbreen, Svalbard. Also included in this dataset, are physiochemical and biological parameters of the soil where each chamber measurement was conducted. If using this data, please cite the original paper: Macdonald, M. L., Wadham, J. L., Young, D., Lunder, C. R., Hermansen, O., Lamarche-Gagnon, G., and O'Doherty, S.: Consumption of CH3Cl, CH3Br, and CH3I and emission of CHCl3, CHBr3, and CH2Br2 from the forefield of a retreating Arctic glacier, Atmos. Chem. Phys., 20, 7243–7258, https://doi.org/10.5194/acp-20-7243-2020, 2020.
DOI: 10.17188/1263190
title: Materials Data on Si6O13 by Materials Project

description: (SiO2)12O2 is Low Tridymite-like structured and crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SiO2 framework. In the SiO2 framework, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1263191
title: Materials Data on B8O by Materials Project

description: B8O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are sixteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.33 Å. In the third B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the eighth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.47 Å. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. All B–B bond lengths are 1.85 Å. In the tenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.81 Å. The B–O bond length is 1.49 Å. In the eleventh B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. The B–O bond length is 1.49 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fifteenth B site, B is bonded in a single-bond geometry to five B and one O atom. The B–O bond length is 1.46 Å. In the sixteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms.
DOI: 10.17188/1263206
title: Materials Data on Li7Ti16O32 by Materials Project

description: Li7Ti16O32 is Spinel-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 2.01 Å. There are three inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.
DOI: 10.17188/1263213
title: Materials Data on Gd2Ti2O7 by Materials Project

description: Gd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Gd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.
DOI: 10.5281/zenodo.4475685
title: 3D-HPE_CERTH_dataset

description: CERTH dataset is a single-view dataset, which comprises 2 actors performing a collaborative task. Specifically, it shows 2 actors assembling an LCD-TV. An Orbbec Astra (0.6m-8m) was used in order to record both RGB (1280 x 720) and Depth (640 x 480) data at 30 fps. The final dataset includes 700 frames and can be utilized as a testing dataset, while 1 frame every 10 frames has been manually annotated for evaluation purposes. Given that CERTH dataset is single-view, we managed to manually annotate 70% of the total number of joints, whereas the rest of them are deemed as occluded.
DOI: 10.5281/zenodo.4475684
title: 3D-HPE_CERTH_dataset

description: CERTH dataset is a single-view dataset, which comprises 2 actors performing a collaborative task. Specifically, it shows 2 actors assembling an LCD-TV. An Orbbec Astra (0.6m-8m) was used in order to record both RGB (1280 x 720) and Depth (640 x 480) data at 30 fps. The final dataset includes 700 frames and can be utilized as a testing dataset, while 1 frame every 10 frames has been manually annotated for evaluation purposes. Given that CERTH dataset is single-view, we managed to manually annotate 70% of the total number of joints, whereas the rest of them are deemed as occluded.
DOI: 10.17188/1263227
title: Materials Data on Sr(FeS2)2 by Materials Project

description: Sr(FeS2)2 crystallizes in the orthorhombic Pban space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. All Sr–S bond lengths are 3.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.15 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Fe3+ atoms.
DOI: 10.17188/1263228
title: Materials Data on LiAl5O8 by Materials Project

description: LiAl5O8 is Spinel-like structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is three shorter (1.80 Å) and one longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Al3+ atoms.
DOI: 10.17188/1263230
title: Materials Data on Hf3(Bi5Cl9)2 by Materials Project

description: Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.
DOI: 10.17188/1263236
title: Materials Data on CuAsS by Materials Project

description: CuAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded to one As1- and three equivalent S2- atoms to form CuAsS3 tetrahedra that share a cornercorner with one SCu3As tetrahedra and corners with six equivalent CuAsS3 tetrahedra. The Cu–As bond length is 2.41 Å. All Cu–S bond lengths are 2.30 Å. As1- is bonded in a 2-coordinate geometry to one Cu3+, two equivalent As1-, and one S2- atom. Both As–As bond lengths are 2.55 Å. The As–S bond length is 2.30 Å. S2- is bonded to three equivalent Cu3+ and one As1- atom to form SCu3As tetrahedra that share a cornercorner with one CuAsS3 tetrahedra and corners with six equivalent SCu3As tetrahedra.
DOI: 10.17188/1263240
title: Materials Data on In4GeSe4 by Materials Project

description: Ge(InSe)4 is Hittorf-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight germanium molecules and one InSe framework. In the InSe framework, there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of In–Se bond distances ranging from 2.65–2.72 Å. In the second In1+ site, In1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In1+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In1+ atoms.
DOI: 10.17188/1263241
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. 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 (1.63 Å) Si–O bond length. In the third 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 (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are eleven 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 equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.