cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290888
title: Materials Data on Bi12PbO19 by Materials Project

description: Bi12PbO19 is Antimony trioxide-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.
DOI: 10.17188/1290889
title: Materials Data on LiNb(PO3)4 by Materials Project

description: LiNb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.71 Å. Nb3+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.18–2.42 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 a cornercorner with one NbO7 pentagonal bipyramid and corners with two 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 PO4 tetrahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom.
DOI: 10.17188/1290891
title: Materials Data on Li2Nb(PO4)2 by Materials Project

description: Li2Nb(PO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NbO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one NbO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–76°. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NbO6 pentagonal pyramids, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–76°. There are a spread of Li–O bond distances ranging from 2.05–2.45 Å. Nb4+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with six LiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Nb–O bond distances ranging from 2.00–2.24 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 LiO6 octahedra, corners with two equivalent NbO6 pentagonal pyramids, an edgeedge with one LiO6 octahedra, and an edgeedge with one NbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent NbO6 pentagonal pyramids, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Nb4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1290892
title: Materials Data on Li3HfO3 by Materials Project

description: Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. Hf is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Li and two equivalent Hf atoms. In the second O site, O is bonded to four Li and one Hf atom to form a mixture of edge and corner-sharing OLi4Hf trigonal bipyramids.
DOI: 10.17188/1290895
title: Materials Data on Bi12PO20 by Materials Project

description: Bi12PO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Bi+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Bi+2.92+ and one P5+ atom.
DOI: 10.17188/1290898
title: Materials Data on Sb(PO3)4 by Materials Project

description: Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.17 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom.
DOI: 10.17188/1290899
title: Materials Data on LiNb(PO3)4 by Materials Project

description: LiNb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Li–O bond length. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.20 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 two equivalent NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1290900
title: Materials Data on Li2Nb(PO4)2 by Materials Project

description: Li2Nb(PO4)2 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.61 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.79–2.37 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 equivalent NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Nb4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Nb4+, and one P5+ atom to form distorted edge-sharing OLi2NbP tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom.
DOI: 10.17188/1290902
title: Materials Data on CsCa(NO2)3 by Materials Project

description: CsCa(NO2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.43 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.61 Å) Ca–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Ca2+, and one N3+ atom.
DOI: 10.17188/1290903
title: Materials Data on BeH2SeO4 by Materials Project

description: BeH2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.
DOI: 10.17188/1290904
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.66 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.68 Å. There are three 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1290907
title: Materials Data on LiNb(PO3)4 by Materials Project

description: LiNb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. There is one shorter (1.89 Å) and one longer (2.05 Å) Li–O bond length. Nb3+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.17–2.29 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 two equivalent NbO7 pentagonal bipyramids and corners with two 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 PO4 tetrahedra that share corners with two equivalent NbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 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 two equivalent NbO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Nb3+ and one P5+ atom.