cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207847
title: Materials Data on Cu3(PO4)2 by Materials Project

description: Cu3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1207848
title: Materials Data on CeAlO3 by Materials Project

description: CeAlO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded to twelve O2- atoms to form distorted CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.50–2.90 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Al–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1207849
title: Materials Data on Na2ZnP2O7 by Materials Project

description: Na2ZnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.99 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 2.37–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. 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 PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1207850
title: Materials Data on Zr by Materials Project

description: Zr is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Zr atoms. All Zr–Zr bond lengths are 3.10 Å.
DOI: 10.17188/1207851
title: Materials Data on YbPt2 by Materials Project

description: YbPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Yb–Pt bond lengths are 3.18 Å. Pt is bonded to six equivalent Yb and six equivalent Pt atoms to form a mixture of edge, face, and corner-sharing PtYb6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.
DOI: 10.17188/1207852
title: Materials Data on Ca4IrO6 by Materials Project

description: Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.
DOI: 10.17188/1207853
title: Materials Data on Sr2Sb2O7 by Materials Project

description: Sr2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sr–O bond distances ranging from 2.40–2.89 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr3Sb tetrahedra.
DOI: 10.17188/1207854
title: Materials Data on HoPO4 by Materials Project

description: HoPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.38 Å) Ho–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one P5+ atom.
DOI: 10.17188/1207855
title: Materials Data on Ho(CuSi)2 by Materials Project

description: HoCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.03 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1207856
title: Materials Data on BaLaCuRuO6 by Materials Project

description: LaBaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.76 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (2.03 Å) and two longer (2.30 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, one Ru5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa2La2CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Ru5+, and one Cu2+ atom.
DOI: 10.17188/1207857
title: Materials Data on YbSnPd by Materials Project

description: YbPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.03 Å) and one longer (3.13 Å) Yb–Pd bond lengths. There are two shorter (3.18 Å) and four longer (3.34 Å) Yb–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.
DOI: 10.17188/1207858
title: Materials Data on Li(CoGe)6 by Materials Project

description: Li(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to twelve equivalent Co and eight Ge atoms. All Li–Co bond lengths are 3.17 Å. There are two shorter (2.54 Å) and six longer (2.92 Å) Li–Ge bond lengths. Co is bonded to two equivalent Li, four equivalent Co, and six Ge atoms to form a mixture of distorted face, edge, and corner-sharing CoLi2Co4Ge6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. There are four shorter (2.41 Å) and two longer (2.60 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a distorted single-bond geometry to one Li, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1207859
title: Materials Data on Ba(AsRu)2 by Materials Project

description: BaRu2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.51 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1207860
title: Materials Data on AsSClOF8 by Materials Project

description: AsSOClF8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.49 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom.
DOI: 10.17188/1207861
title: Materials Data on Na3Sr3AlP4 by Materials Project

description: Na3Sr3AlP4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four P3- atoms to form distorted NaP4 trigonal pyramids that share corners with two equivalent AlP4 tetrahedra, corners with eight equivalent NaP4 trigonal pyramids, and an edgeedge with one AlP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.24 Å. Sr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sr–P bond distances ranging from 3.11–3.49 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with six equivalent NaP4 trigonal pyramids and edges with three equivalent NaP4 trigonal pyramids. There are three shorter (2.42 Å) and one longer (2.49 Å) Al–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to three equivalent Na1+, six equivalent Sr2+, and one Al3+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Sr2+, and one Al3+ atom.
DOI: 10.17188/1207862
title: Materials Data on ErCo3 by Materials Project

description: ErCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.08 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Er–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Er and seven Co atoms to form a mixture of edge, face, and corner-sharing CoEr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Er and six equivalent Co atoms to form CoEr6Co6 cuboctahedra that share corners with twelve equivalent CoEr5Co7 cuboctahedra, edges with six equivalent CoEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr5Co7 cuboctahedra.
DOI: 10.17188/1207864
title: Materials Data on Tl2SO4 by Materials Project

description: Tl2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.26 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.43 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Tl1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one S6+ atom.
DOI: 10.17188/1207865
title: Materials Data on Li2Si2O5 by Materials Project

description: Li2Si2O5 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1207866
title: Materials Data on Na3Ti2P2O10F by Materials Project

description: Na3Ti2P2O10F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.60 Å. The Na–F bond length is 2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. The Na–F bond length is 2.32 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. The Ti–F bond length is 2.17 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 TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. F1- is bonded in a distorted square pyramidal geometry to three Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1207867
title: Materials Data on CaCuAs by Materials Project

description: CaCuAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ca–As bond lengths are 3.13 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.42 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1207868
title: Materials Data on BaLiPrTeO6 by Materials Project

description: LiBaPrTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.09 Å. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Ba–O bond lengths are 2.85 Å. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pr–O bond lengths are 2.85 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to one Li1+, two equivalent Ba2+, two equivalent Pr3+, and one Te6+ atom.
DOI: 10.17188/1207869
title: Materials Data on GaPO4 by Materials Project

description: GaPO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom.