cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750975
title: Materials Data on Li5Mn2CoO8 by Materials Project

description: Li5Mn2CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.13–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are four shorter (2.10 Å) and two longer (2.14 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is two shorter (1.81 Å) and four longer (1.95 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1750977
title: Materials Data on Sr2Fe2Se2OF2 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: 10.17188/1750978
title: Materials Data on Re3Se4O9 by Materials Project

description: Re3Se4O3(O2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen hydrogen peroxide molecules and three Re3Se4O3 clusters. In each Re3Se4O3 cluster, Re+6.67+ is bonded in a distorted single-bond geometry to four Se+0.50- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.52–2.54 Å. The Re–O bond length is 1.70 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three equivalent Re+6.67+ atoms. O2- is bonded in a single-bond geometry to one Re+6.67+ atom.
DOI: 10.17188/1750979
title: Materials Data on AgAu by Materials Project

description: AuAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with twelve AuAg6Au6 cuboctahedra, edges with twelve AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AuAg6Au6 cuboctahedra, and faces with twelve AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.95 Å. All Au–Ag bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to ten equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au10 cuboctahedra that share corners with ten AgAg6Au6 cuboctahedra, corners with twelve AuAg6Au6 cuboctahedra, edges with eight AgAg6Au6 cuboctahedra, edges with sixteen AuAg6Au6 cuboctahedra, faces with sixteen equivalent AuAg6Au10 cuboctahedra, and faces with eighteen AgAg6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–5.89 Å. All Au–Ag bond lengths are 2.94 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with twelve AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the second Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Au bond lengths are 2.94 Å. All Ag–Ag bond lengths are 2.95 Å. In the third Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.
DOI: 10.17188/1750980
title: Materials Data on ZnSnN2 by Materials Project

description: ZnSnN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra.
DOI: 10.17188/1750982
title: Materials Data on Nb3(Ni10B3)2 by Materials Project

description: Nb3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Nb–Ni bond lengths are 2.47 Å. In the second Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve equivalent Ni atoms. All Nb–Ni bond lengths are 2.57 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Nb and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1750983
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form a mixture of distorted corner and edge-sharing MgGa6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.64 Å) and four longer (2.85 Å) Mg–Ga bond lengths. Ga is bonded in a 4-coordinate geometry to three equivalent Mg and one Ga atom. The Ga–Ga bond length is 2.49 Å.
DOI: 10.17188/1750984
title: Materials Data on Zr3NbC4 by Materials Project

description: Zr3NbC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.34 Å) and three longer (2.36 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.35 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–C bond lengths are 2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr+3.67+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1750985
title: Materials Data on Ho2Mn12P7 by Materials Project

description: Ho2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. All Ho–P bond lengths are 2.84 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent P atoms. All Ho–P bond lengths are 2.85 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.31 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.34 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.44–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1750986
title: Materials Data on Na3Co(Mo3O16)2 by Materials Project

description: Na3Co(Mo3O16)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.58 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Mo and one Co atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Co atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a linear geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.25 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Na atom.
DOI: 10.17188/1750987
title: Materials Data on Na4CrC6(N3O5)2 by Materials Project

description: Cr(Na2C3N3O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Na2C3N3O5 framework. In the Na2C3N3O5 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent N+1.67- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two N+1.67- and four O2- atoms. There are one shorter (2.37 Å) and one longer (2.58 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 2.34 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal planar geometry to one Na1+, one C4+, and one O2- atom. The N–O bond length is 2.13 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N+1.67- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms.
DOI: 10.17188/1750988
title: Materials Data on Li6V3P8O29 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: 10.17188/1750989
title: Materials Data on AgBiPd2 by Materials Project

description: Pd2AgBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Bi atoms. All Pd–Ag bond lengths are 2.90 Å. All Pd–Bi bond lengths are 2.90 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1750990
title: Materials Data on InGe2SbTe5 by Materials Project

description: Ge2SbInTe5 is MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ge2SbInTe5 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are three shorter (2.92 Å) and three longer (3.15 Å) In–Te bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.84 Å) and three longer (3.37 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.30 Å) Ge–Te bond lengths. Sb1- is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent InTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the third Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeIn3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Ge4+ atoms to form distorted TeIn3Ge3 octahedra that share corners with three equivalent TeIn3Sb3 octahedra and edges with nine TeIn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1750991
title: Materials Data on CaB5H4O9 by Materials Project

description: (CaB5HO9)2(H2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four molecular hydrogen molecules and two CaB5HO9 sheets oriented in the (0, 1, 0) direction. In each CaB5HO9 sheet, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted water-like geometry to two equivalent Ca and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.