cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291040
title: Materials Data on ZnP2H7NO8 by Materials Project

description: ZnP2H3O8NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ZnP2H3O8 framework. In the ZnP2H3O8 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.24 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom.
DOI: 10.17188/1291041
title: Materials Data on Li3Ti2(PO4)3 by Materials Project

description: Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.22 Å) and two longer (2.53 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.46 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1291045
title: Materials Data on SiS2 by Materials Project

description: SiS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Si4+ is bonded to four equivalent S2- atoms to form corner-sharing SiS4 tetrahedra. All Si–S bond lengths are 2.15 Å. S2- is bonded in a water-like geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1291046
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1291048
title: Materials Data on Li2CuSiO4 by Materials Project

description: Li2CuSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi trigonal pyramids.
DOI: 10.17188/1291054
title: Materials Data on BaZn2As3HO11 by Materials Project

description: BaZn2As3HO11 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 2.68–2.94 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.18 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and a cornercorner with one ZnO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.67–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra and corners with three ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one As5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom.
DOI: 10.17188/1291057
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.68 Å. Cu2+ is bonded to six F1- atoms to form distorted edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Cu2+ atom to form corner-sharing FLi3Cu tetrahedra.
DOI: 10.17188/1291059
title: Materials Data on Li2CuSiO4 by Materials Project

description: Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with eight OLi2CuSi tetrahedra and an edgeedge with one OLi3Si tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one Si4+ atom.
DOI: 10.17188/1291061
title: Materials Data on YbCO3 by Materials Project

description: YbCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing YbO8 hexagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Yb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and one C4+ atom.
DOI: 10.17188/1291066
title: Materials Data on P2H12N7Cl by Materials Project

description: P2N7H12Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2N7H12Cl clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of P–N bond distances ranging from 1.19–2.18 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of P–N bond distances ranging from 1.40–1.95 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. There are one shorter (0.89 Å) and one longer (1.09 Å) N–H bond lengths. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (0.99 Å) and one longer (1.06 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. There are one shorter (0.78 Å) and one longer (1.11 Å) N–H bond lengths. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. There are one shorter (0.75 Å) and one longer (1.08 Å) N–H bond lengths. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. There are one shorter (0.88 Å) and one longer (1.01 Å) N–H bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.73 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1291067
title: Materials Data on Li3Ti3(PO4)4 by Materials Project

description: Li3Ti3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.68 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.65 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ti–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti3+ and one P5+ atom.
DOI: 10.17188/1291069
title: Materials Data on YbAlO3 by Materials Project

description: YbAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Yb–O bond lengths are 2.62 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1291070
title: Materials Data on Ta7(P2O7)8 by Materials Project

description: Ta7(P2O7)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ta+4.57+ sites. In the first Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the second Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the third Ta+4.57+ site, Ta+4.57+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ta–O bond lengths are 2.00 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta+4.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom.