cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279816
title: Materials Data on KZrPSe6 by Materials Project

description: KZrPSe6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.85 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.72–2.96 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Se+1.67- atoms. There are a spread of Zr–Se bond distances ranging from 2.71–2.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.40 Å. In the second P5+ site, P5+ is bonded to four Se+1.67- atoms to form corner-sharing PSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.11–2.38 Å. There are twelve inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.38 Å. In the third Se+1.67- site, Se+1.67- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the fourth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+ and one P5+ atom. In the fifth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one Se+1.67- atom. In the sixth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to four K1+ and one Zr4+ atom. In the seventh Se+1.67- site, Se+1.67- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the eighth Se+1.67- site, Se+1.67- is bonded in a 4-coordinate geometry to one K1+, two equivalent Zr4+, and one P5+ atom. In the ninth Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to one K1+, two equivalent Zr4+, and one Se+1.67- atom. The Se–Se bond length is 2.40 Å. In the tenth Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the eleventh Se+1.67- site, Se+1.67- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ and one Se+1.67- atom. In the twelfth Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent P5+ atoms.
DOI: 10.17188/1279817
title: Materials Data on BaIn4Ir by Materials Project

description: BaIrIn4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one Ir and twelve In atoms. The Ba–Ir bond length is 3.42 Å. There are a spread of Ba–In bond distances ranging from 3.52–3.85 Å. Ir is bonded in a 9-coordinate geometry to one Ba and eight In atoms. There are a spread of Ir–In bond distances ranging from 2.64–2.95 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms. There are two shorter (3.27 Å) and two longer (3.41 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ba, two equivalent Ir, and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.45 Å. In the third In site, In is bonded in a linear geometry to two equivalent Ba, two equivalent Ir, and four equivalent In atoms.
DOI: 10.17188/1279818
title: Materials Data on Co23B6 by Materials Project

description: Co23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.35 Å. In the third Co site, Co is bonded in a 3-coordinate geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the fourth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1279819
title: Materials Data on Gd2InGe2 by Materials Project

description: Gd2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Gd–In bond lengths are 3.48 Å. There are two shorter (3.01 Å) and four longer (3.13 Å) Gd–Ge bond lengths. In is bonded to eight equivalent Gd and four equivalent Ge atoms to form a mixture of corner and face-sharing InGd8Ge4 cuboctahedra. All In–Ge bond lengths are 2.97 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Gd, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1279822
title: Materials Data on Ce3MnBi5 by Materials Project

description: Ce3MnBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Ce–Bi bond distances ranging from 3.15–3.51 Å. Mn is bonded to six equivalent Bi atoms to form face-sharing MnBi6 octahedra. All Mn–Bi bond lengths are 2.82 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to five equivalent Ce and two equivalent Mn atoms to form a mixture of distorted corner, edge, and face-sharing BiCe5Mn2 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Ce and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.22 Å.
DOI: 10.17188/1279823
title: Materials Data on BaZn(SeO3)2 by Materials Project

description: BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c 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 2.66–3.10 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom.
DOI: 10.17188/1279824
title: Materials Data on CeBC by Materials Project

description: CeBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.81 Å. There are a spread of Ce–C bond distances ranging from 2.64–2.74 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.94 Å. There are a spread of Ce–C bond distances ranging from 2.57–2.94 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Ce–B bond distances ranging from 2.65–2.96 Å. There are a spread of Ce–C bond distances ranging from 2.54–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.86–2.95 Å. There are a spread of Ce–C bond distances ranging from 2.47–2.81 Å. In the fifth Ce site, Ce is bonded in a 1-coordinate geometry to four B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.72–2.97 Å. There are a spread of Ce–C bond distances ranging from 2.49–2.87 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Ce and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. In the third B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. Both B–C bond lengths are 1.50 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to six Ce and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the fourth C site, C is bonded in a distorted octahedral geometry to five Ce and one B atom. In the fifth C site, C is bonded in a 1-coordinate geometry to five Ce and one B atom.
DOI: 10.17188/1279826
title: Materials Data on BaEuFe2O5 by Materials Project

description: BaEuFe2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. Eu2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.51–2.53 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu2+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1279827
title: Materials Data on Cs2MnV2(BrO3)2 (SG:35) 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: 10.17188/1279828
title: Materials Data on RbTiAsO5 by Materials Project

description: RbTiOAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.46 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.08 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is one shorter (1.70 Å) and three longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ti4+, and one As5+ atom.
DOI: 10.17188/1279829
title: Materials Data on K3VO4 (SG:121) 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: 10.17188/1279830
title: Materials Data on Cs2MnV2(ClO3)2 (SG:35) 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: 10.17188/1279831
title: Materials Data on CeBi by Materials Project

description: CeBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Ce–Bi bond lengths are 3.42 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1279832
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two 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. All Si–O bond lengths are 1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1279833
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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.
DOI: 10.17188/1279834
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first 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 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 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1279835
title: Materials Data on EuIn2Au by Materials Project

description: EuAuIn2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to three equivalent Au and ten equivalent In atoms. There are a spread of Eu–Au bond distances ranging from 3.21–3.35 Å. There are a spread of Eu–In bond distances ranging from 3.36–3.68 Å. Au is bonded in a 9-coordinate geometry to three equivalent Eu and six equivalent In atoms. There are a spread of Au–In bond distances ranging from 2.89–2.94 Å. In is bonded in a 3-coordinate geometry to five equivalent Eu and three equivalent Au atoms.
DOI: 10.17188/1279836
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are three 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 1.62–1.64 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 1.61–1.63 Å. In the third 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 equivalent 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 linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees 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 Si4+ atoms.
DOI: 10.17188/1279837
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent 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 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1279838
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three 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 1.61–1.63 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.61 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are four 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 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 linear geometry to two Si4+ atoms.