cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284749
title: Materials Data on Li3(NiO2)8 by Materials Project

description: Li3(NiO2)8 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 to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are two shorter (2.08 Å) and four longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are four inequivalent Ni+3.62+ sites. In the first Ni+3.62+ site, Ni+3.62+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the second Ni+3.62+ site, Ni+3.62+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.01 Å. In the third Ni+3.62+ site, Ni+3.62+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the fourth Ni+3.62+ site, Ni+3.62+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO6 octahedra, edges with two LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ni+3.62+ atoms to form edge-sharing OLi2Ni3 square pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.62+ atoms.
DOI: 10.17188/1284758
title: Materials Data on Na4Al3Si3B(HO3)4 by Materials Project

description: Na4Al3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Al3(SiO4)3 framework, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si+1.33+ atom.
DOI: 10.17188/1284759
title: Materials Data on Sr2La2MgTi3O12 by Materials Project

description: Sr2MgLa2Ti3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.10 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are four shorter (2.02 Å) and two longer (2.13 Å) Mg–O bond lengths. La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. All Ti–O bond lengths are 1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two equivalent La3+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms.
DOI: 10.17188/1284765
title: Materials Data on RbNiW(OF)3 by Materials Project

description: RbWNi(OF)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Rb–F bond lengths. W6+ is bonded to four O2- and two equivalent F1- atoms to form WO4F2 octahedra that share corners with two equivalent WO4F2 octahedra and corners with four equivalent NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There is two shorter (1.84 Å) and two longer (1.95 Å) W–O bond length. Both W–F bond lengths are 2.00 Å. Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with two equivalent NiO2F4 octahedra and corners with four equivalent WO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. Both Ni–O bond lengths are 1.96 Å. There are two shorter (2.05 Å) and two longer (2.16 Å) Ni–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Ni2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1284767
title: Materials Data on TiCo2 by Materials Project

description: TiCo2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Co atoms. All Ti–Ti bond lengths are 2.87 Å. All Ti–Co bond lengths are 2.75 Å. Co is bonded to six equivalent Ti and six equivalent Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å.
DOI: 10.17188/1284768
title: Materials Data on BaSb3 by Materials Project

description: BaSb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+0.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.84 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Sb+0.67- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sb–Sb bond lengths. In the second Sb+0.67- site, Sb+0.67- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb+0.67- atoms. The Sb–Sb bond length is 2.91 Å.
DOI: 10.17188/1284776
title: Materials Data on GdTi2CdO6F by Materials Project

description: GdTi2CdO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted GdO6F2 hexagonal bipyramids that share edges with two equivalent GdO6F2 hexagonal bipyramids, edges with four equivalent CdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are four shorter (2.46 Å) and two longer (2.51 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent GdO6F2 hexagonal bipyramids, and edges with four equivalent CdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CdO6F2 hexagonal bipyramids, and edges with four equivalent GdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ti–O bond length. Cd2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CdO6F2 hexagonal bipyramids that share edges with two equivalent CdO6F2 hexagonal bipyramids, edges with four equivalent GdO6F2 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.51 Å) and four longer (2.59 Å) Cd–O bond lengths. Both Cd–F bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Ti4+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms. F1- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing FGd2Cd2 tetrahedra.
DOI: 10.17188/1284777
title: Materials Data on Na6CaZr(SiO3)6 by Materials Project

description: Na6CaZr(SiO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.14 Å. In the second 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 2.27–3.05 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one ZrO6 octahedra. There are three shorter (2.28 Å) and three longer (2.57 Å) Ca–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and a faceface with one CaO6 octahedra. There are three shorter (2.07 Å) and three longer (2.17 Å) Zr–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 a cornercorner with one ZrO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing ONa3Si trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms.
DOI: 10.17188/1284778
title: Materials Data on Ca3Ga2Si(SnO6)2 by Materials Project

description: Ca3Ga2Si(SnO6)2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SiO4 tetrahedra and corners with four equivalent GaO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.16 Å) Sn–O bond lengths. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ga3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Sn4+ atom.
DOI: 10.17188/1284783
title: Materials Data on RbCdF3 by Materials Project

description: RbCdF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CdF6 octahedra. All Rb–F bond lengths are 3.18 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent CdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–F bond lengths are 2.25 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1284785
title: Materials Data on P4H35C4(NO)16 by Materials Project

description: (CN4H7)4P4H7O16 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and one P4H7O16 ribbon oriented in the (1, 0, 0) direction. In the P4H7O16 ribbon, 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 1.51–1.61 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 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1284788
title: Materials Data on Ba4NbP4(O9F)2 by Materials Project

description: Ba4NbP4(O9F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to seven O and one F atom. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. The Ba–F bond length is 2.54 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. The Ba–F bond length is 2.59 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Nb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Nb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. F is bonded in a bent 120 degrees geometry to two Ba atoms.
DOI: 10.17188/1284792
title: Materials Data on Nd3Al3Si3(NO6)2 by Materials Project

description: Nd3Si3Al3O12N2 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Nd–N bond length is 2.67 Å. There are a spread of Nd–O bond distances ranging from 2.26–2.82 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Nd–N bond lengths are 2.51 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is two shorter (1.76 Å) and two longer (1.84 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiN2O2 tetrahedra and corners with four equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and corners with two equivalent AlO4 tetrahedra. The Si–N bond length is 1.69 Å. There is one shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiNO3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Si–N bond lengths are 1.73 Å. Both Si–O bond lengths are 1.68 Å. N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom.