cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269841
title: Materials Data on Sm2Ti3(BiO6)2 by Materials Project

description: Sm2Ti3(BiO6)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.48–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.94 Å) Ti–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.88 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms.
DOI: 10.17188/1269842
title: Materials Data on KAu(IO3)4 by Materials Project

description: KAu(O3I)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.32 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.94 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1269843
title: Materials Data on Ba2CaUO6 by Materials Project

description: Ba2CaUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.30 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are two shorter (2.35 Å) and four longer (2.36 Å) Ca–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All U–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ca2+, and one U6+ atom.
DOI: 10.17188/1269844
title: Materials Data on Na2PtO3 by Materials Project

description: Na2PtO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. There are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.08 Å) and four longer (2.09 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Pt–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to four Na1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1269845
title: Materials Data on CsReOF6 by Materials Project

description: CsReOF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one O2- and ten F1- atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.62 Å. Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.93–1.96 Å. O2- is bonded in a single-bond geometry to one Cs1+ and one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Re7+ atom.
DOI: 10.17188/1269846
title: Materials Data on Mg(IO3)2 (SG:4) 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: 10.17188/1269847
title: Materials Data on La2Zr2O7 by Materials Project

description: La2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.38 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.28 Å) and two longer (2.33 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OLa2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1269848
title: Materials Data on Li4Al3Ge3IO12 by Materials Project

description: Li4Al3Ge3O12I crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one I1- atom to form distorted LiIO3 tetrahedra that share corners with three equivalent LiIO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–I bond length is 2.93 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiIO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1269849
title: Materials Data on TmSeO3F by Materials Project

description: TmSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.63 Å. Both Tm–F bond lengths are 2.18 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1269850
title: Materials Data on NaZr2CoF11 (SG:12) 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: 10.17188/1269851
title: Materials Data on Na3ScSi2O7 by Materials Project

description: Na3ScSi2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–43°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1269852
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269853
title: Materials Data on BiF3 by Materials Project

description: BiF3 is alpha bismuth trifluoride structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are a spread of Bi–F bond distances ranging from 2.47–2.92 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to six equivalent Bi3+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.45–2.54 Å. In the second F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fourth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra. In the fifth F1- site, F1- is bonded to four equivalent Bi3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FBi4F4 tetrahedra.
DOI: 10.17188/1269854
title: Materials Data on Li4Ca(BO3)2 by Materials Project

description: Li4CaB2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–80°. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent CaO6 octahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (2.35 Å) and two longer (2.45 Å) Ca–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+, two equivalent Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids.
DOI: 10.17188/1269855
title: Materials Data on K5V3F14 (SG:128) 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: 10.17188/1269856
title: Materials Data on K2Sb2S(O2F3)2 by Materials Project

description: K2Sb2S(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.11 Å. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (3.25 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.43 Å) and one longer (2.61 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.97–2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.
DOI: 10.17188/1269857
title: Materials Data on K2Be2(SiO3)3 by Materials Project

description: K2Be2(SiO3)3 crystallizes in the monoclinic P2_1/c 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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.24 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.72 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, two equivalent Be2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms.