cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192606
title: Materials Data on HoPtF7 by Materials Project

description: HoPtF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.16–2.41 Å. Pt4+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.96 Å) and five longer (1.97 Å) Pt–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ho3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ho3+ and one Pt4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ho3+ and one Pt4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Pt4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ho3+ and one Pt4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Ho3+ and one Pt4+ atom.
DOI: 10.17188/1192607
title: Materials Data on Tb6Al3Si by Materials Project

description: Tb6Al3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to four Al and two Si atoms. There are a spread of Tb–Al bond distances ranging from 3.04–3.35 Å. There are one shorter (2.98 Å) and one longer (3.16 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded to five Al atoms to form a mixture of distorted edge and corner-sharing TbAl5 trigonal bipyramids. There are a spread of Tb–Al bond distances ranging from 3.14–3.48 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tb–Al bond distances ranging from 3.01–3.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tb atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Tb and one Al atom. The Al–Al bond length is 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Tb atoms.
DOI: 10.17188/1192608
title: Materials Data on Sm(NiGe)3 by Materials Project

description: Sm(NiGe)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to eight Ni and eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Sm–Ni bond lengths. There are four shorter (3.12 Å) and four longer (3.20 Å) Sm–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.33 Å) and four longer (2.39 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Ge atoms. There are four shorter (2.49 Å) and two longer (2.51 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.
DOI: 10.17188/1192609
title: Materials Data on Mg23Al30 by Materials Project

description: Mg23Al30 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and seven Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.84–3.21 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and nine Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.27 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to four Mg and eleven Al atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.27 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. The Mg–Mg bond length is 3.34 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.25 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Mg and six Al atoms. There are three shorter (2.88 Å) and three longer (2.99 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded to six equivalent Mg and six equivalent Al atoms to form distorted MgMg6Al6 cuboctahedra that share corners with eighteen AlMg6Al6 cuboctahedra and faces with six equivalent AlMg7Al5 cuboctahedra. All Mg–Al bond lengths are 3.24 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with two equivalent MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, edges with two equivalent AlMg7Al5 cuboctahedra, and faces with nine AlMg7Al5 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.73 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to six Mg and five Al atoms. There are one shorter (2.65 Å) and two longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to seven Mg and five Al atoms to form distorted AlMg7Al5 cuboctahedra that share corners with eight AlMg7Al5 cuboctahedra, edges with five equivalent AlMg7Al5 cuboctahedra, a faceface with one MgMg6Al6 cuboctahedra, and faces with eight AlMg7Al5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to six Mg and six Al atoms to form AlMg6Al6 cuboctahedra that share a cornercorner with one MgMg6Al6 cuboctahedra, corners with eight AlMg7Al5 cuboctahedra, an edgeedge with one AlMg6Al6 cuboctahedra, and faces with eleven AlMg7Al5 cuboctahedra. Both Al–Al bond lengths are 2.65 Å.
DOI: 10.17188/1192610
title: Materials Data on TmS by Materials Project

description: TmS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–S bond lengths are 2.72 Å. S is bonded to six equivalent Tm atoms to form a mixture of edge and corner-sharing STm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192611
title: Materials Data on SrPrCuSe3 by Materials Project

description: SrPrCuSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with six equivalent PrSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent PrSe6 octahedra, edges with two equivalent SrSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent SrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–68°. There are a spread of Sr–Se bond distances ranging from 3.17–3.37 Å. Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent PrSe6 octahedra, corners with six equivalent SrSe7 pentagonal bipyramids, edges with two equivalent PrSe6 octahedra, edges with four equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Pr–Se bond distances ranging from 2.95–3.00 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent PrSe6 octahedra, and edges with three equivalent SrSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.47–2.55 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and one Cu1+ atom to form distorted SeSr2Pr2Cu square pyramids that share corners with ten SeSr3Pr2Cu octahedra, edges with four SeSr3Pr2Cu octahedra, edges with two equivalent SeSr2Pr2Cu square pyramids, and a faceface with one SeSr3Pr2Cu octahedra. The corner-sharing octahedra tilt angles range from 4–84°. In the second Se2- site, Se2- is bonded to three equivalent Sr2+, two equivalent Pr3+, and one Cu1+ atom to form distorted SeSr3Pr2Cu octahedra that share corners with two equivalent SeSr2Pr2Cu2 octahedra, corners with six equivalent SeSr2Pr2Cu square pyramids, edges with nine SeSr3Pr2Cu octahedra, an edgeedge with one SeSr2Pr2Cu square pyramid, and a faceface with one SeSr2Pr2Cu square pyramid. The corner-sharing octahedral tilt angles are 27°. In the third Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu1+ atoms to form distorted SeSr2Pr2Cu2 octahedra that share corners with four SeSr3Pr2Cu octahedra, corners with four equivalent SeSr2Pr2Cu square pyramids, edges with seven SeSr3Pr2Cu octahedra, and edges with three equivalent SeSr2Pr2Cu square pyramids. The corner-sharing octahedra tilt angles range from 7–27°.
DOI: 10.17188/1192612
title: Materials Data on RbNd(PO3)4 by Materials Project

description: RbNdP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom.
DOI: 10.17188/1192613
title: Materials Data on Lu2PdO4 by Materials Project

description: Lu2PdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pd2 tetrahedra.
DOI: 10.17188/1192614
title: Materials Data on Nd3OsO7 by Materials Project

description: Nd3OsO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.75 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent OsO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two equivalent OsO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are four shorter (1.99 Å) and two longer (2.01 Å) Os–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Os5+ atom.
DOI: 10.17188/1192615
title: Materials Data on Sr3AlSb3 by Materials Project

description: Sr3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.37–3.67 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five equivalent SrSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent SrSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.70 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent SrSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are two shorter (2.71 Å) and two longer (2.74 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Al3+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Al3+ atom.
DOI: 10.17188/1192616
title: Materials Data on YbGa7Au3 by Materials Project

description: YbAu3Ga7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Au and twelve equivalent Ga atoms. All Yb–Au bond lengths are 3.33 Å. There are six shorter (3.33 Å) and six longer (3.44 Å) Yb–Ga bond lengths. Au is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.63–2.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted trigonal planar geometry to two equivalent Yb and three equivalent Au atoms. In the second Ga site, Ga is bonded in a trigonal planar geometry to three equivalent Au atoms.
DOI: 10.17188/1192617
title: Materials Data on Tm2O3 by Materials Project

description: Tm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Tm–O bond lengths are 2.26 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 trigonal pyramids.
DOI: 10.17188/1192618
title: Materials Data on BaLi(B3O5)3 by Materials Project

description: LiBaB9O15 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.95 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1192619
title: Materials Data on Lu3O2F5 by Materials Project

description: Lu3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.17–2.36 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Lu–O bond lengths. There are a spread of Lu–F bond distances ranging from 2.21–2.49 Å. O2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing OLu4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1192620
title: Materials Data on SrC10 by Materials Project

description: SrC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to twenty-two C+0.20- atoms. There are a spread of Sr–C bond distances ranging from 3.03–3.31 Å. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and three C+0.20- atoms. There is one shorter (1.44 Å) and two longer (1.45 Å) C–C bond length. In the second C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three C+0.20- atoms. The C–C bond length is 1.43 Å. In the third C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and three C+0.20- atoms. The C–C bond length is 1.45 Å.
DOI: 10.17188/1192621
title: Materials Data on Sr2SnS3F2 by Materials Project

description: Sr2SnS3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one S2- and four equivalent F1- atoms. The Sr–S bond length is 3.37 Å. There are three shorter (2.55 Å) and one longer (2.56 Å) Sr–F bond lengths. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra.
DOI: 10.17188/1192622
title: Materials Data on Nb9PO25 by Materials Project

description: Nb9PO25 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (2.03 Å) Nb–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All P–O bond lengths are 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.