cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287921
title: Materials Data on NdTe3 by Materials Project

description: NdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdTe3 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.38 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Nd3+ atoms.
DOI: 10.17188/1287922
title: Materials Data on NaAlGe by Materials Project

description: NaAlGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.14 Å) and one longer (3.17 Å) Na–Ge bond lengths. Al is bonded to four equivalent Ge atoms to form a mixture of distorted corner and edge-sharing AlGe4 tetrahedra. All Al–Ge bond lengths are 2.63 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Na and four equivalent Al atoms.
DOI: 10.17188/1287923
title: Materials Data on Na3SbO4 by Materials Project

description: Na3SbO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Na–O bond distances ranging from 2.29–2.72 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing ONa5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°.
DOI: 10.17188/1287924
title: Materials Data on SmAlO3 by Materials Project

description: SmAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.68 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There is four shorter (1.92 Å) and two longer (1.93 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1287925
title: Materials Data on TeH18(Br3O4)2 by Materials Project

description: (H9O4)2TeBr6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules and two TeBr6 clusters. In each TeBr6 cluster, Te4+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.73–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1287926
title: Materials Data on H8AuC2S2BrN4 by Materials Project

description: AuC2H8(N2S)2Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four AuC2H8(N2S)2 clusters. In each AuC2H8(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one Au1+ and one C4+ atom.
DOI: 10.17188/1287928
title: Materials Data on Cs3B6H12Se4Br by Materials Project

description: Cs3B6H12Se4Br crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to four equivalent H1+ and two equivalent Br1- atoms. There are two shorter (3.23 Å) and two longer (3.30 Å) Cs–H bond lengths. There are one shorter (3.67 Å) and one longer (3.72 Å) Cs–Br bond lengths. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded to two equivalent H1+ and two Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. In the second B1- site, B1- is bonded to two H1+ and two equivalent Se2- atoms to form corner-sharing BH2Se2 tetrahedra. Both B–H bond lengths are 1.21 Å. Both B–Se bond lengths are 2.07 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three B1- atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent B1- atoms. Br1- is bonded to six equivalent Cs1+ atoms to form face-sharing BrCs6 octahedra.
DOI: 10.17188/1287929
title: Materials Data on LiB5H2O9 by Materials Project

description: LiB5H2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1287930
title: Materials Data on LiH4SNO4 by Materials Project

description: LiNH4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one LiSO4 framework. In the LiSO4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.
DOI: 10.17188/1287931
title: Materials Data on AlH6N2Cl3 by Materials Project

description: AlCl4AlH12(N2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four AlH12(N2Cl)2 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.15 Å) and three longer (2.17 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each AlH12(N2Cl)2 cluster, Al3+ is bonded in an octahedral geometry to four N3- and two equivalent Cl1- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Al–N bond lengths. Both Al–Cl bond lengths are 2.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1287932
title: Materials Data on Ba3In2(HO)12 by Materials Project

description: Ba3In2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.80 Å) and four longer (2.86 Å) Ba–O bond lengths. In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one In3+, and one H1+ atom.
DOI: 10.17188/1287934
title: Materials Data on Al2H12(SeO5)3 by Materials Project

description: Al2H12(SeO5)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted octahedral geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.88 Å) and three longer (1.98 Å) Al–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.
DOI: 10.17188/1287935
title: Materials Data on UP3H10BrO8 by Materials Project

description: UP3(H5O4)2Br crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.52 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom.
DOI: 10.17188/1287936
title: Materials Data on NaAl(H2N)4 by Materials Project

description: NaAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules and two NaAlN4 sheets oriented in the (0, 0, 1) direction. In each NaAlN4 sheet, Na1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–3.12 Å. Al3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Al–N bond distances ranging from 2.06–2.71 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one N3- atom. The N–N bond length is 1.14 Å. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one N3- atom. The N–N bond length is 1.22 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N3- atom.
DOI: 10.17188/1287937
title: Materials Data on P2H10N2O7 by Materials Project

description: NH4P2NH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two P2NH6O7 ribbons oriented in the (1, 0, 0) direction. In each P2NH6O7 ribbon, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.63–1.70 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. N3- is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.47 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one N3- and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1287938
title: Materials Data on NaP3H10(NO5)2 by Materials Project

description: Na(PO3)3(NH4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one Na(PO3)3 framework. In the Na(PO3)3 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.52 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 NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ 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 bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ 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 2-coordinate geometry to one Na1+ and one P5+ atom.