cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269262
title: Materials Data on HoCu(WO4)2 (SG:13) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269263
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.09 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.09 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1269264
title: Materials Data on S4N5Cl by Materials Project

description: N5S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N5S4Cl clusters. there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.72 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.72 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+1.80+ and one Cl1- atom. The S–Cl bond length is 2.28 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1269265
title: Materials Data on Rb2Al2Sb2O7 by Materials Project

description: Rb2Al2Sb2O7 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (3.08 Å) and three longer (3.16 Å) Rb–O bond lengths. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Rb1+, one Al3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1269267
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269269
title: Materials Data on Ba2AlInO5 by Materials Project

description: Ba2InAlO5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.72 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent InO6 octahedra, and faces with two equivalent AlO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.17 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent InO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.21 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.77 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1269270
title: Materials Data on Na2TiSi4O11 by Materials Project

description: Na2TiSi4O11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.93 Å) and five longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to four equivalent Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269271
title: Materials Data on MnAlF5 (SG:63) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1269272
title: Materials Data on NaBi2Sb3O11 by Materials Project

description: NaBi2Sb3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.46 Å) and six longer (2.59 Å) Na–O bond lengths. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Bi3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Bi3+, and two equivalent Sb5+ atoms.
DOI: 10.17188/1269273
title: Materials Data on Li2ReO3 by Materials Project

description: Li2ReO3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with three equivalent ReO6 octahedra, corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ReO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with six equivalent ReO6 octahedra, edges with six equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. All Re–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Li1+ and two equivalent Re4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Re2 pentagonal pyramids.
DOI: 10.17188/1269275
title: Materials Data on Ba3Sn2S7 by Materials Project

description: Ba3Sn2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.42 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.72 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.53 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.36–2.48 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ba2+ and one Sn4+ atom.
DOI: 10.17188/1269276
title: Materials Data on BaS3 by Materials Project

description: BaS3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight S+0.67- atoms. There are a spread of Ba–S bond distances ranging from 3.32–3.39 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom. The S–S bond length is 2.10 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Ba2+ and two S+0.67- atoms. The S–S bond length is 2.10 Å. In the third S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four Ba2+ and one S+0.67- atom.
DOI: 10.17188/1269277
title: Materials Data on FeS3(NCl2)2 by Materials Project

description: FeCl4N2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetrachloroiron molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom.
DOI: 10.17188/1269278
title: Materials Data on Ag5GeO4 by Materials Project

description: Ag5GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.42 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.35 Å) and one longer (2.44 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.61 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.50 Å. Ge3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Ge3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ag1+ and one Ge3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ag1+ and one Ge3+ atom.
DOI: 10.17188/1269279
title: Materials Data on Li6CaCeO6 by Materials Project

description: Li6CaCeO6 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CeO6 octahedra, and edges with six LiO4 tetrahedra. All Ca–O bond lengths are 2.38 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CeO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ca–O bond lengths are 2.38 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three CaO6 octahedra, and edges with six LiO4 tetrahedra. All Ce–O bond lengths are 2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+, one Ca2+, and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OLi4CaCe pentagonal pyramids.
DOI: 10.17188/1269280
title: Materials Data on CuBi2(SeO3)4 by Materials Project

description: CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.03 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom.
DOI: 10.17188/1269281
title: Materials Data on NdPH5CO7 by Materials Project

description: NdCPH3O6H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one NdCPH3O6 framework. In the NdCPH3O6 framework, Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.56 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a distorted tetrahedral geometry to one H1+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three 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 1.00 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 single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd2+ and one P5+ atom.