cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271034
title: Materials Data on Cs3LiF4 by Materials Project

description: Cs3LiF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share a cornercorner with one CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with five equivalent CsF6 octahedra, edges with four CsF7 pentagonal bipyramids, edges with two equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, and edges with eight CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.05–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with two equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, edges with five CsF7 pentagonal bipyramids, edges with three equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cs–F bond distances ranging from 2.97–3.13 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CsF6 octahedra, corners with five CsF7 pentagonal bipyramids, edges with five CsF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.
DOI: 10.17188/1271035
title: Materials Data on LiAsO3 by Materials Project

description: LiAsO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.47 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one As5+ atom.
DOI: 10.17188/1271037
title: Materials Data on Pr6O11 by Materials Project

description: Pr6O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.38–2.52 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.52 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.61 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.40–2.53 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 pentagonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.40–2.47 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.5519/qd.ms0s6q6v
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (4774 records)
DOI: 10.17188/1271038
title: Materials Data on Na4Sr(SiO3)3 by Materials Project

description: Na4Sr(SiO3)3 crystallizes in the monoclinic C2 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 SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.50–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.98 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 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 two equivalent NaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Na1+, one Sr2+, and two equivalent Si4+ atoms.
DOI: 10.17188/1271039
title: Materials Data on Li5La3Ta2O12 by Materials Project

description: Li5La3Ta2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–O bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent O2- atoms. All Li–La bond lengths are 2.32 Å. All Li–O bond lengths are 2.14 Å. La3+ is bonded in a 10-coordinate geometry to two equivalent Li1+ and eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) La–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Ta–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent La3+, and one Ta5+ atom.
DOI: 10.17188/1271041
title: Materials Data on Nd3SiS6Cl by Materials Project

description: Nd3SiS6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent SiS4 tetrahedra. There are a spread of Nd–S bond distances ranging from 2.79–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.78–3.09 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.25 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Nd–S bond distances ranging from 2.77–3.34 Å. The Nd–Cl bond length is 2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.13 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share edges with two equivalent NdS7 pentagonal bipyramids. There are three shorter (2.13 Å) and one longer (2.16 Å) Si–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the eighth S2- site, S2- is bonded to three Nd3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SNd3Si trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.
DOI: 10.17188/1271042
title: Materials Data on KY(CO)8 by Materials Project

description: KY(CO)8 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two KY(CO)8 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.39 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+1.50+ atom.
DOI: 10.17188/1271043
title: Materials Data on Na3B(PO4)2 by Materials Project

description: Na3BP2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.49 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. 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 BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one P5+ atom.
DOI: 10.17188/1271044
title: Materials Data on NaAs4BrO6 by Materials Project

description: NaAs4O6Br crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAs4O6Br sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.57–2.80 Å. The Na–Br bond length is 3.25 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.87 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Br1- is bonded in a 1-coordinate geometry to one Na1+ atom.
DOI: 10.17188/1271045
title: Materials Data on RhC2ClO2 by Materials Project

description: RhC2O2Cl is Theoretical Carbon Structure structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight RhC2O2Cl clusters. there are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a distorted rectangular see-saw-like geometry to two C1+ and two Cl1- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Rh–C bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Rh–Cl bond lengths. In the second Rh3+ site, Rh3+ is bonded in a distorted rectangular see-saw-like geometry to two C1+ and two Cl1- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Rh–C bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Rh–Cl bond lengths. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Rh3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Rh3+ atoms.
DOI: 10.17188/1271046
title: Materials Data on K2Nb3Cl7O5 by Materials Project

description: K2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.68 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1271047
title: Materials Data on Nd2As6Xe5F46 by Materials Project

description: Xe5Nd2As6F46 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Xe5Nd2As6F46 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.15 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Nd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted linear geometry to one Nd and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the sixteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the seventeenth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom.