cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199605
title: Materials Data on KLi6BiO6 by Materials Project

description: Li6KBiO6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent Li1+ and twelve equivalent O2- atoms. All K–Li bond lengths are 3.07 Å. There are six shorter (3.11 Å) and six longer (3.14 Å) K–O bond lengths. Li1+ is bonded to two equivalent K1+ and four equivalent O2- atoms to form distorted LiK2O4 trigonal pyramids that share corners with two equivalent BiO6 octahedra, corners with twelve equivalent LiK2O4 trigonal pyramids, an edgeedge with one BiO6 octahedra, edges with six equivalent LiK2O4 trigonal pyramids, and faces with three equivalent LiK2O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with twelve equivalent LiK2O4 trigonal pyramids and edges with six equivalent LiK2O4 trigonal pyramids. All Bi–O bond lengths are 2.17 Å. O2- is bonded in a 5-coordinate geometry to two equivalent K1+, four equivalent Li1+, and one Bi5+ atom.
DOI: 10.17188/1199606
title: Materials Data on Cs4BiSbCl12 by Materials Project

description: Cs4BiSbCl12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent BiCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.08 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Bi–Cl bond lengths are 2.73 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.42 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the third Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom.
DOI: 10.17188/1199607
title: Materials Data on Hg6S4Br3Cl by Materials Project

description: Hg6S4Br3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.46 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.84 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Br1- atoms to form distorted HgS2Br3 square pyramids that share corners with two equivalent HgS2Br4 octahedra, edges with two equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedral tilt angles are 66°. Both Hg–S bond lengths are 2.46 Å. There are a spread of Hg–Br bond distances ranging from 2.97–3.29 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2-, two Br1-, and one Cl1- atom. Both Hg–S bond lengths are 2.45 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Hg–Br bond lengths. The Hg–Cl bond length is 2.83 Å. In the fourth Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with four equivalent HgS2Br4 octahedra, a cornercorner with one HgS2Br3 square pyramid, edges with four equivalent HgS2Br4 octahedra, and an edgeedge with one HgS2Br3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Br bond distances ranging from 3.20–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to five Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. Cl1- is bonded in a distorted trigonal planar geometry to three Hg2+ atoms.
DOI: 10.17188/1199608
title: Materials Data on HoSeClO3 by Materials Project

description: HoSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing HoCl2O5 pentagonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.20–2.37 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Ho–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1199609
title: Materials Data on NdPt5 by Materials Project

description: NdPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.13 Å) and twelve longer (3.51 Å) Nd–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Nd3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Nd3+ and eight Pt+0.60- atoms to form a mixture of corner, edge, and face-sharing PtNd4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.
DOI: 10.17188/1199610
title: Materials Data on Ag2Hg7(As2I3)2 by Materials Project

description: Ag2Hg7(As2I3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All Ag–I bond lengths are 2.75 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Hg–As bond lengths are 2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.29–3.82 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. I1- is bonded in a 1-coordinate geometry to one Ag1+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1199611
title: Materials Data on SIO3F by Materials Project

description: SO3IF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SO3IF clusters. there are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.44–1.50 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2+ and one I5+ atom. The O–I bond length is 2.13 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.62 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.33 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one O2- atom. In the second I5+ site, I5+ is bonded in a linear geometry to two O2- atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1199612
title: Materials Data on SN by Materials Project

description: NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,2,4-dithiadiazetidine molecules. N1+ is bonded in an L-shaped geometry to two equivalent S1- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) N–S bond length. S1- is bonded in an L-shaped geometry to two equivalent N1+ atoms.
DOI: 10.17188/1199613
title: Materials Data on CaGe by Materials Project

description: CaGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to seven equivalent Ge atoms. There are five shorter (3.12 Å) and two longer (3.27 Å) Ca–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å.
DOI: 10.17188/1199614
title: Materials Data on TaBi4ClO8 by Materials Project

description: Bi4TaO8Cl crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.23 Å) and one longer (2.32 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.35–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1199615
title: Materials Data on Zn3B7ClO13 by Materials Project

description: Zn3B7O13Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- and one Cl1- atom to form ZnClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. The Zn–Cl bond length is 2.49 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1199616
title: Materials Data on Hf5Al3 by Materials Project

description: Hf5Al3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Hf–Al bond distances ranging from 2.81–3.13 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Hf and six equivalent Al atoms. Both Hf–Hf bond lengths are 2.85 Å. All Hf–Al bond lengths are 2.87 Å. Al is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1199617
title: Materials Data on BaTa2Bi2O9 by Materials Project

description: BaBi2Ta2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.85 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.97 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1199618
title: Materials Data on K3B6BrO10 by Materials Project

description: K3B6O10Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent Br1- atoms to form distorted KBr2O6 hexagonal bipyramids that share corners with four equivalent KBr2O6 hexagonal bipyramids, corners with four equivalent BO4 tetrahedra, edges with six equivalent KBr2O6 hexagonal bipyramids, and an edgeedge with one BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.83–2.91 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) K–Br bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent KBr2O6 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and an edgeedge with one KBr2O6 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 18°.
DOI: 10.17188/1199619
title: Materials Data on SrNb2Bi2O9 by Materials Project

description: SrBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.74 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1199620
title: Materials Data on Si2Bi14IrI12 by Materials Project

description: Ir(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two iridium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.14+ atoms. All Si–Bi bond lengths are 2.91 Å. There are three inequivalent Bi+1.14+ sites. In the first Bi+1.14+ site, Bi+1.14+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.70 Å. In the second Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.25 Å. In the third Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.14+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.14+ atoms.
DOI: 10.17188/1199621
title: Materials Data on Mg3B7ClO13 by Materials Project

description: Mg3B7O13Cl crystallizes in the cubic F-43c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Mg–O bond lengths are 2.05 Å. Both Mg–Cl bond lengths are 3.04 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.70 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two B3+ atoms. Cl1- is bonded to six equivalent Mg2+ atoms to form corner-sharing ClMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199622
title: Materials Data on NaBi(PO3)4 by Materials Project

description: NaBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.56 Å. There are four 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 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third 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 1.51–1.61 Å. In the fourth 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 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. 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 distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom.