cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290908
title: Materials Data on K4Sb2O5 by Materials Project

description: K4Sb2O5 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.84 Å) and two longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.77 Å) and four longer (2.83 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.68 Å) and four longer (2.94 Å) K–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third O2- site, O2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge, corner, and face-sharing OK5Sb octahedra. The corner-sharing octahedra tilt angles range from 41–65°.
DOI: 10.17188/1290909
title: Materials Data on Bi16O25 by Materials Project

description: Bi16O25 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Bi+3.12+ sites. In the first Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the second Bi+3.12+ site, Bi+3.12+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.64 Å. In the third Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the second O2- site, O2- is bonded to four Bi+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi+3.12+ atoms to form edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1290911
title: Materials Data on K4Nb15O24 by Materials Project

description: K4Nb15O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.91–2.97 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are four shorter (2.92 Å) and eight longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.90–2.99 Å. There are five inequivalent Nb+2.93+ sites. In the first Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the second Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the third Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are two shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.13 Å) Nb–O bond lengths. In the fifth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.93+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+2.93+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Nb+2.93+ atoms.
DOI: 10.17188/1290912
title: Materials Data on Li2Cu2(Si2O5)3 by Materials Project

description: Li2Cu2(Si2O5)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1290913
title: Materials Data on Li2Ag3F6 by Materials Project

description: Li2Ag3F6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.70 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.89 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.87 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms.
DOI: 10.17188/1290914
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. 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 three LiO4 tetrahedra and corners with four SiO4 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 distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are two inequivalent Bi3+ sites. In the first 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 2.16–2.69 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 2.29–2.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1290915
title: Materials Data on Na5Cu(HO2)2 by Materials Project

description: Na5Cu(HO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.40 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu1+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 37°.
DOI: 10.17188/1290926
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.09 Å) Li–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are two inequivalent Bi3+ sites. In the first 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 2.31–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Si4+, and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1290927
title: Materials Data on Li2Sn3(P2O7)2 by Materials Project

description: Li2Sn3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.66 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.85 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 two equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1290928
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.71 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.19–2.36 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.24–2.74 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 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 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sn2+, and one P5+ atom.
DOI: 10.17188/1290929
title: Materials Data on NdHS3O11 by Materials Project

description: NdHS3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.65 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.