cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271786
title: Materials Data on BaCaSiO4 by Materials Project

description: BaCaSiO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.96 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.32 Å) and three longer (2.72 Å) Ca–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, three equivalent Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Ca2+, and one Si4+ atom.
DOI: 10.17188/1271789
title: Materials Data on RbB3O5 by Materials Project

description: RbB3O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.60 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.
DOI: 10.17188/1271793
title: Materials Data on MgTi2(PO5)2 by Materials Project

description: MgTi2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1271794
title: Materials Data on TlS by Materials Project

description: TlS crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.59 Å. In the second Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share corners with three equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with two equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.56–2.63 Å. In the third Tl1+ site, Tl1+ is bonded to seven S1- atoms to form distorted TlS7 pentagonal bipyramids that share corners with six equivalent TlS7 pentagonal bipyramids, corners with four TlS4 tetrahedra, and edges with five TlS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 3.27–3.60 Å. In the fourth Tl1+ site, Tl1+ is bonded to four S1- atoms to form TlS4 tetrahedra that share a cornercorner with one TlS7 pentagonal bipyramid, corners with four TlS4 tetrahedra, and edges with three equivalent TlS7 pentagonal bipyramids. There are a spread of Tl–S bond distances ranging from 2.54–2.61 Å. There are five inequivalent S1- sites. In the first S1- site, S1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the second S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms. In the third S1- site, S1- is bonded in a 2-coordinate geometry to six Tl1+ atoms. In the fourth S1- site, S1- is bonded in a distorted water-like geometry to six Tl1+ atoms. In the fifth S1- site, S1- is bonded in a 5-coordinate geometry to five Tl1+ atoms.
DOI: 10.17188/1271795
title: Materials Data on KRb2FeF6 by Materials Project

description: Rb2KFeF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent FeF6 octahedra. All Rb–F bond lengths are 3.21 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Fe3+ atom.
DOI: 10.17188/1271796
title: Materials Data on BiAsO4 by Materials Project

description: BiAsO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.54 Å) Bi–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom.
DOI: 10.17188/1271797
title: Materials Data on FeBiO3 (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: 10.17188/1271798
title: Materials Data on Sr2DySbO6 by Materials Project

description: Sr2DySbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Dy–O bond lengths are 2.25 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Dy3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Dy3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Dy3+, and one Sb5+ atom.
DOI: 10.17188/1271799
title: Materials Data on Na2CdSnS4 by Materials Project

description: Na2CdSnS4 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.89 Å) Na–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight NaS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Cd–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight NaS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+, one Cd2+, and one Sn4+ atom to form corner-sharing SNa2CdSn tetrahedra. In the second S2- site, S2- is bonded to two Na1+, one Cd2+, and one Sn4+ atom to form corner-sharing SNa2CdSn tetrahedra.
DOI: 10.17188/1271800
title: Materials Data on La3GaS5O by Materials Project

description: (La2O)LaGaS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to eight S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.97–3.33 Å. The La–O bond length is 2.44 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.20 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five S2- and three equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.21 Å. There are two shorter (2.41 Å) and one longer (2.50 Å) La–O bond lengths. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share a cornercorner with one OLa4 tetrahedra, edges with two equivalent OLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four La3+ and one Ga3+ atom. O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, a cornercorner with one SLa5 trigonal bipyramid, edges with two equivalent OLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids.
DOI: 10.17188/1271801
title: Materials Data on Rb2CoF6 (SG:225) 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: 10.17188/1271802
title: Materials Data on CdBiS2Br by Materials Project

description: CdBiS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra and edges with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.63 Å) and four longer (2.82 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form CdS2Br4 octahedra that share corners with two equivalent CdS6 octahedra and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Cd–S bond lengths are 2.68 Å. All Cd–Br bond lengths are 2.83 Å. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to two Cd2+ and two equivalent Bi3+ atoms to form distorted corner-sharing SCd2Bi2 tetrahedra. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1271803
title: Materials Data on CuH10C2(NO)8 by Materials Project

description: CuC2H10(NO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H10(NO)8 clusters. Cu2+ is bonded in a distorted octahedral geometry to two equivalent N+0.50- and four O2- atoms. Both Cu–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.64 Å) Cu–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Cu2+, one N+0.50-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.
DOI: 10.17188/1271805
title: Materials Data on Nd4Al2O9 by Materials Project

description: Nd4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–3.01 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent NdO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.76 Å. In the fourth Nd3+ site, Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.47 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 two equivalent NdO7 hexagonal pyramids, corners with two equivalent NdO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NdO7 hexagonal pyramid, corners with three equivalent NdO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 47–61°. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one Al3+ atom to form distorted corner-sharing ONd3Al tetrahedra. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with five ONd3Al tetrahedra and edges with two ONd4 tetrahedra. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with four ONd3Al tetrahedra and edges with two ONd4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Al3+ atoms.
DOI: 10.17188/1271807
title: Materials Data on Ba3LaIr2O9 by Materials Project

description: Ba3LaIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.45 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.17 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.33 Å) and four longer (2.34 Å) La–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Ir+4.50+ atom.
DOI: 10.17188/1271808
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the cubic Fd-3m 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 O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.61 Å) Si–O bond length. 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 1.60 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 linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.