cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696418
title: Materials Data on Yb6NpO12 by Materials Project

description: NpYb6O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent YbO5 square pyramids. There are a spread of Np–O bond distances ranging from 1.91–2.12 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.50 Å. In the second Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 square pyramids that share a cornercorner with one NpO6 octahedra and an edgeedge with one YbO5 square pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of Yb–O bond distances ranging from 2.26–2.32 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Np6+ and two equivalent Yb3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Np6+ and one Yb3+ atom. In the third O2- site, O2- is bonded in a see-saw-like geometry to one Np6+ and three Yb3+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Yb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Yb3+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Yb3+ atoms.
DOI: 10.17188/1696419
title: Materials Data on NpCrO11 by Materials Project

description: NpCrO7(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four trioxidane molecules; two water water molecules; and one NpCrO7 sheet oriented in the (1, 0, 0) direction. In the NpCrO7 sheet, Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Np–O bond distances ranging from 1.79–2.37 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Np and one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Np atoms. In the sixth O site, O is bonded in a distorted linear geometry to one Np and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Np and one Cr atom.
DOI: 10.17188/1696420
title: Materials Data on Hf2VRh by Materials Project

description: Hf2VRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2VRh ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one V and one Rh atom. The Hf–V bond length is 2.25 Å. The Hf–Rh bond length is 2.31 Å. V is bonded in a linear geometry to two equivalent Hf atoms. Rh is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1696421
title: Materials Data on BaSrSm4O8 by Materials Project

description: BaSrSm4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.04 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.34–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.30–2.45 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.28–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSr2Sm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form OBa2Sm3 square pyramids that share corners with two equivalent OBa2Sm3 trigonal bipyramids, edges with four OSr2Sm3 square pyramids, and an edgeedge with one OBa2Sm3 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sm3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with two equivalent OBa2Sm3 square pyramids, an edgeedge with one OBa2Sm3 square pyramid, and edges with four OSr2Sm3 trigonal bipyramids.
DOI: 10.17188/1696424
title: Materials Data on Li3TiV4O8 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: 10.17188/1696425
title: Materials Data on LiTiAlO4 by Materials Project

description: LiAlTiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.95 Å) and two longer (2.01 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent TiO6 octahedra. There is four shorter (1.93 Å) and two longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Al trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLiTiAl2 trigonal pyramids.
DOI: 10.17188/1696427
title: Materials Data on Na3BiH8O7 by Materials Project

description: Na3BiH8O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.47–2.61 Å. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.41 Å) and one longer (2.52 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with three equivalent BiO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share edges with three equivalent NaO6 octahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and 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 Na1+ and 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 two Na1+ and 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. 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 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and two equivalent Bi3+ atoms to form distorted edge-sharing ONa3Bi2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Na1+, one Bi3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one H1+ atom.
DOI: 10.17188/1696428
title: Materials Data on Li2TiFe3O8 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: 10.17188/1696429
title: Materials Data on K2NaCd by Materials Project

description: K2NaCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two K2NaCd ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to one Na and one Cd atom. The K–Na bond length is 3.73 Å. The K–Cd bond length is 3.75 Å. Na is bonded in a linear geometry to two equivalent K atoms. Cd is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1696431
title: Materials Data on LiCoNiF6 by Materials Project

description: LiCoNiF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one CoF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are two shorter (2.03 Å) and four longer (2.05 Å) Li–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–F bond distances ranging from 1.93–1.96 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–F bond distances ranging from 2.01–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom.
DOI: 10.17188/1696432
title: Materials Data on SnIr2Se5 by Materials Project

description: Ir2SnSe5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ir2SnSe5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six Se2- atoms to form IrSe6 octahedra that share corners with six IrSe5 square pyramids, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe6 octahedra. There are a spread of Ir–Se bond distances ranging from 2.47–2.55 Å. In the second Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Ir–Se bond distances ranging from 2.47–2.56 Å. In the third Ir3+ site, Ir3+ is bonded to five Se2- atoms to form IrSe5 square pyramids that share corners with six equivalent IrSe6 octahedra, a cornercorner with one SeIr3Se tetrahedra, and edges with two equivalent IrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are three shorter (2.47 Å) and two longer (2.56 Å) Ir–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.70 Å) Sn–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ir3+ atoms. In the third Se2- site, Se2- is bonded to three Ir3+ and one Se2- atom to form distorted SeIr3Se tetrahedra that share corners with two equivalent IrSe6 octahedra and a cornercorner with one IrSe5 square pyramid. The corner-sharing octahedral tilt angles are 74°. The Se–Se bond length is 2.54 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ir3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ir3+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in an L-shaped geometry to two Sn4+ atoms.
DOI: 10.17188/1696433
title: Materials Data on Ga(C2N3)3 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: 10.17188/1696434
title: Materials Data on Mn2GaRh by Materials Project

description: Mn2RhGa crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Rh atoms to form distorted edge-sharing MnMn4Rh4 tetrahedra. All Mn–Mn bond lengths are 2.59 Å. All Mn–Rh bond lengths are 2.59 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, six equivalent Rh, and four equivalent Ga atoms. All Mn–Rh bond lengths are 2.99 Å. All Mn–Ga bond lengths are 2.59 Å. Rh is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.59 Å. Ga is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Rh atoms.
DOI: 10.17188/1696435
title: Materials Data on Zr5InPb3 by Materials Project

description: Zr5InPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to two equivalent In and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing ZrIn2Pb5 pentagonal bipyramids. Both Zr–In bond lengths are 2.93 Å. There are a spread of Zr–Pb bond distances ranging from 3.04–3.15 Å. In is bonded to six equivalent Zr atoms to form distorted face-sharing InZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1696436
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are six shorter (3.01 Å) and two longer (3.11 Å) Li–Li bond lengths. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with fourteen LiLi8Mg4 cuboctahedra, edges with six equivalent MgLi12 cuboctahedra, edges with twelve equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with sixteen LiLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with six equivalent MgLi12 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with eighteen LiLi8Mg4 cuboctahedra, faces with eight equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra.
DOI: 10.17188/1696437
title: Materials Data on Fe(PO3)3 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: 10.17188/1696438
title: Materials Data on Mg5(SiO3)6 by Materials Project

description: Mg5(SiO3)6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.49 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fourth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.