cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206663
title: Materials Data on Nd2Mo2O7 by Materials Project

description: Nd2Mo2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.58 Å) Nd–O bond lengths. Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mo–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1206664
title: Materials Data on Rb6Fe2O5 by Materials Project

description: Rb6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.78–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.11 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.00 Å) and two longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.95 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Fe2+ atoms.
DOI: 10.17188/1206665
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.64 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.80 Å) and two longer (1.81 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1206670
title: Materials Data on Er3Al5O12 by Materials Project

description: Er3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Er–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Al3+ atoms.
DOI: 10.17188/1206671
title: Materials Data on Sr(PPd)2 by Materials Project

description: Sr(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent P3- atoms to form SrP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent SrP8 hexagonal bipyramids. All Sr–P bond lengths are 3.23 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent SrP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent SrP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.52 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.25 Å.
DOI: 10.17188/1206672
title: Materials Data on CrSbO4 by Materials Project

description: CrSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent CrO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two equivalent Sb5+ atoms.
DOI: 10.6084/m9.figshare.13662275
title: Table S1.docx

description: <b>Supplemental material: Genetic parameters for rectal temperature, respiration rate, and drooling score in Holstein cattle and its relationship with various fertility, production, body conformation, and health traits</b>
DOI: 10.6084/m9.figshare.13662275.v1
title: Table S1.docx

description: <b>Supplemental material: Genetic parameters for rectal temperature, respiration rate, and drooling score in Holstein cattle and its relationship with various fertility, production, body conformation, and health traits</b>
DOI: 10.17188/1206673
title: Materials Data on CaSiO3 by Materials Project

description: CaSiO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is four shorter (1.81 Å) and two longer (1.82 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OCa4Si2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1206674
title: Materials Data on Na7Zr6F31 by Materials Project

description: Na7Zr6F31 crystallizes in the trigonal R3 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 seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.36–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.48 Å) and three longer (2.52 Å) Na–F bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the sixth F1- site, F1- is bonded to two equivalent Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing FNa2Zr2 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FNa3Zr tetrahedra. In the ninth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form distorted FNa3Zr tetrahedra that share corners with ten FNa2Zr2 tetrahedra and edges with five FNa3Zr tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1206675
title: Materials Data on U(SiRu)2 by Materials Project

description: URu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent RuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.16 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Ru2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1206676
title: Materials Data on Sr(GaTe2)2 by Materials Project

description: Sr(GaTe2)2 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Sr–Te bond lengths are 3.53 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1206677
title: Materials Data on ErAgSe2 by Materials Project

description: AgErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (2.86 Å) Er–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent ErSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.85 Å) and two longer (3.19 Å) Ag–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Er bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Er3+ and three equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SeEr3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Er bond lengths.
DOI: 10.17188/1206678
title: Materials Data on UMn2 by Materials Project

description: UMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Mn atoms. All U–U bond lengths are 3.06 Å. All U–Mn bond lengths are 2.93 Å. Mn is bonded to six equivalent U and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnU6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.50 Å.
DOI: 10.17188/1206679
title: Materials Data on Y(CuSi)2 by Materials Project

description: Y(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.05 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1206680
title: Materials Data on Nd2CuO4 by Materials Project

description: Nd2CuO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.74 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Cu2+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve equivalent ONd4Cu2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–71°.
DOI: 10.17188/1206681
title: Materials Data on Ba(TlHg)2 by Materials Project

description: Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to nine Hg and six equivalent Tl atoms. There are a spread of Ba–Hg bond distances ranging from 3.67–4.03 Å. There are four shorter (3.74 Å) and two longer (4.23 Å) Ba–Tl bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to five equivalent Ba, three Hg, and two equivalent Tl atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.18 Å. Tl is bonded in a 2-coordinate geometry to three equivalent Ba, two Hg, and five equivalent Tl atoms. There are one shorter (3.19 Å) and four longer (3.45 Å) Tl–Tl bond lengths.
DOI: 10.17188/1206682
title: Materials Data on Sr3Al2O6 by Materials Project

description: Sr3Al2O6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sr–O bond lengths are 2.49 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent SrO8 hexagonal bipyramids. All Sr–O bond lengths are 2.51 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and faces with three equivalent SrO8 hexagonal bipyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Sr–O bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.97 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with five AlO4 tetrahedra, and a faceface with one SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.44–2.94 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent AlO4 tetrahedra, and edges with three equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO8 hexagonal bipyramid, corners with two SrO6 octahedra, corners with two equivalent AlO4 tetrahedra, and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Al3+ atom.
DOI: 10.17188/1206683
title: Materials Data on NbHO3 by Materials Project

description: HNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.24 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one 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 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees 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 bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one H1+ atom.