cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1302605
title: Materials Data on CoP6(WO8)3 by Materials Project

description: CoP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) W–O bond length. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) W–O bond length. In the third W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) W–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Co–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.33+ and one P5+ atom.
DOI: 10.17188/1302606
title: Materials Data on PrSO by Materials Project

description: PrSO crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.15 Å. There are two shorter (2.37 Å) and two longer (2.41 Å) Pr–O bond lengths. S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom. The S–S bond length is 2.11 Å. O2- is bonded to four equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra.
DOI: 10.17188/1302607
title: Materials Data on LiNbCuO4 by Materials Project

description: LiNbCuO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There is two shorter (1.96 Å) and two longer (2.00 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu2+ atom.
DOI: 10.17188/1302609
title: Materials Data on LiCa2Ta3O10 by Materials Project

description: LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.16 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1302610
title: Materials Data on KLiTi2(PO5)2 by Materials Project

description: KLiTi2(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.83 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ti–O bond distances ranging from 1.80–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Ti–O bond distances ranging from 1.88–2.02 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ti4+ atoms.
DOI: 10.17188/1302611
title: Materials Data on Zr2(PO4)3 by Materials Project

description: Zr2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.11 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–32°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Zr and one P atom.
DOI: 10.17188/1302612
title: Materials Data on NbSb3(PO4)6 by Materials Project

description: NbSb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Nb–O bond lengths. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.10 Å) Sb–O bond lengths. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–36°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb+4.33+ and one P5+ atom.
DOI: 10.17188/1302614
title: Materials Data on TiAlO3 by Materials Project

description: AlTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.02 Å) and three longer (2.12 Å) Ti–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is three shorter (1.87 Å) and three longer (2.00 Å) Al–O bond length. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1302620
title: Materials Data on TiNb3(PO4)6 by Materials Project

description: TiNb3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.02 Å) Nb–O bond lengths. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Nb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There is one shorter (1.52 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ 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 bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom.
DOI: 10.17188/1302621
title: Materials Data on Ti2(PO4)3 by Materials Project

description: Ti2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. All P–O bond lengths are 1.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.
DOI: 10.17188/1302623
title: Materials Data on Er2GeO5 by Materials Project

description: Er2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two ErO6 octahedra, corners with two GeO4 tetrahedra, edges with four ErO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Er–O bond distances ranging from 2.20–2.37 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with two ErO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Er–O bond distances ranging from 2.20–2.29 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two ErO6 octahedra, corners with four GeO4 tetrahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Er–O bond distances ranging from 2.20–2.37 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six ErO6 octahedra and an edgeedge with one ErO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Ge–O bond distances ranging from 1.77–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight ErO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form edge-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Er3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form distorted edge-sharing OEr4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ge4+ atom.
DOI: 10.17188/1302626
title: Materials Data on Er2TeO6 by Materials Project

description: Er2TeO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.59 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 hexagonal pyramids that share corners with three equivalent TeO6 octahedra, edges with two equivalent ErO7 hexagonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with three equivalent ErO7 hexagonal pyramids and edges with two equivalent ErO7 hexagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded to three Er3+ and one Te6+ atom to form distorted corner-sharing OEr3Te tetrahedra.
DOI: 10.17188/1302627
title: Materials Data on Zr2(PO4)3 by Materials Project

description: Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.