cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675888
title: Materials Data on MoH6C2(SO4)2 by Materials Project

description: Mo(SO4)2(CH3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of sixteen methane molecules and two Mo(SO4)2 sheets oriented in the (0, 1, 0) direction. In each Mo(SO4)2 sheet, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one S2- atom.
DOI: 10.17188/1675889
title: Materials Data on Ga(MoSe2)4 by Materials Project

description: Ga(MoSe2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.52 Å) Mo–Se bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.34–2.94 Å. In the third Mo+3.25+ site, Mo+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.37–2.53 Å. Ga3+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.42 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Mo+3.25+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+3.25+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo+3.25+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo+3.25+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mo+3.25+ atoms.
DOI: 10.17188/1675890
title: Materials Data on YMg6AlO8 by Materials Project

description: Mg6YAlO8 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.25 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent YO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.22 Å) and four longer (2.25 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent YO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.31 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent YO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.31 Å) Y–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.25 Å) Al–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg, one Y, and one Al atom to form OYMg4Al octahedra that share corners with six equivalent OYMg4Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg4Al octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OYMg4Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OYMg4Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg4Al octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.09 Å.
DOI: 10.17188/1675891
title: Materials Data on AmBi by Materials Project

description: AmBi is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Am is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Am–Bi bond lengths are 3.41 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Am atoms.
DOI: 10.17188/1675892
title: Materials Data on Nd5Mg by Materials Project

description: MgNd5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Nd atoms to form MgNd12 cuboctahedra that share corners with six equivalent MgNd12 cuboctahedra, corners with twelve equivalent NdNd9Mg3 cuboctahedra, edges with six equivalent MgNd12 cuboctahedra, edges with twelve NdNd10Mg2 cuboctahedra, and faces with twenty NdNd10Mg2 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.68 Å) Mg–Nd bond lengths. There are five inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.57–3.89 Å. In the second Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.63 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Mg and nine Nd atoms to form NdNd9Mg3 cuboctahedra that share corners with six equivalent MgNd12 cuboctahedra, corners with twelve equivalent NdNd9Mg3 cuboctahedra, edges with eighteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are one shorter (3.63 Å) and three longer (3.68 Å) Nd–Nd bond lengths. In the fourth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd9Mg3 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. Both Nd–Mg bond lengths are 3.54 Å. There are a spread of Nd–Nd bond distances ranging from 3.57–3.89 Å. In the fifth Nd site, Nd is bonded to two equivalent Mg and ten Nd atoms to form distorted NdNd10Mg2 cuboctahedra that share corners with eighteen NdNd10Mg2 cuboctahedra, edges with four equivalent MgNd12 cuboctahedra, edges with fourteen NdNd10Mg2 cuboctahedra, faces with four equivalent MgNd12 cuboctahedra, and faces with sixteen NdNd10Mg2 cuboctahedra. There are four shorter (3.58 Å) and two longer (3.89 Å) Nd–Nd bond lengths.
DOI: 10.17188/1675893
title: Materials Data on S(NO2)2 by Materials Project

description: N2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfuric acid molecules.
DOI: 10.17188/1675894
title: Materials Data on K2YSbO7 by Materials Project

description: K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.
DOI: 10.17188/1675897
title: Materials Data on Al5Re24 by Materials Project

description: Al5Re24 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to eleven Re and two equivalent Al atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.89 Å. There are one shorter (2.75 Å) and one longer (3.23 Å) Re–Al bond lengths. In the second Re site, Re is bonded in a 12-coordinate geometry to eight Re and four Al atoms. There are one shorter (2.50 Å) and two longer (2.61 Å) Re–Re bond lengths. There are a spread of Re–Al bond distances ranging from 2.92–3.13 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to twelve equivalent Re and four equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to fifteen Re and one Al atom.
DOI: 10.17188/1675898
title: Materials Data on NaHo(Pd3O4)2 by Materials Project

description: NaHo(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.63 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ho–O bond lengths are 2.42 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Ho3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaHoPd3 trigonal bipyramids.
DOI: 10.17188/1675901
title: Materials Data on FeCO3 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: 10.17188/1675902
title: Materials Data on HoMn2SiC by Materials Project

description: HoMn2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C3- atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Ho–Si bond lengths. All Ho–C bond lengths are 2.59 Å. Mn2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C3- atom. There are two shorter (2.38 Å) and one longer (2.41 Å) Mn–Si bond lengths. The Mn–C bond length is 1.83 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+ and six equivalent Mn2+ atoms. C3- is bonded to four equivalent Ho3+ and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing CHo4Mn2 octahedra. The corner-sharing octahedral tilt angles are 21°.
DOI: 10.17188/1675903
title: Materials Data on Li5TiMn3O8 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: 10.17188/1675904
title: Materials Data on FeTe6O13 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: 10.17188/1675906
title: Materials Data on Dy5S7 by Materials Project

description: Dy5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.68 Å) and four longer (2.75 Å) Dy–S bond lengths. In the second Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with three DyS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, edges with five equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Dy–S bond distances ranging from 2.69–2.83 Å. In the third Dy site, Dy is bonded to seven S atoms to form distorted DyS7 pentagonal bipyramids that share corners with eight DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Dy–S bond distances ranging from 2.75–2.94 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Dy atoms. In the second S site, S is bonded to five Dy atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy5 trigonal bipyramids, edges with three equivalent SDy4 tetrahedra, and edges with six SDy5 trigonal bipyramids. In the third S site, S is bonded to four Dy atoms to form distorted SDy4 tetrahedra that share corners with three equivalent SDy4 tetrahedra, corners with nine SDy5 trigonal bipyramids, and edges with four SDy5 trigonal bipyramids. In the fourth S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with five equivalent SDy4 tetrahedra, corners with four equivalent SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy5 trigonal bipyramids.
DOI: 10.17188/1675908
title: Materials Data on Na3VP3NO9 by Materials Project

description: Na3V(PO3)3N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Na–N bond length is 3.06 Å. There are three shorter (2.59 Å) and three longer (2.62 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.36 Å) and three longer (2.49 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) V–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1675909
title: Materials Data on YH16C4N9O16 by Materials Project

description: YC4N9H12O14(H2O)2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of four water molecules and two YC4N9H12O14 ribbons oriented in the (0, 0, 1) direction. In each YC4N9H12O14 ribbon, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.33- atoms. There are a spread of C–N bond distances ranging from 1.33–1.44 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.71 Å. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.