cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664332
title: Materials Data on MnTl3 by Materials Project

description: MnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Tl atoms to form MnTl12 cuboctahedra that share corners with four equivalent MnTl12 cuboctahedra, corners with eight equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen equivalent TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.37 Å) Mn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mn and eight Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with twelve equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.37 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Mn and eight equivalent Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent TlMn4Tl8 cuboctahedra, corners with eight equivalent MnTl12 cuboctahedra, edges with twenty-four TlMn4Tl8 cuboctahedra, faces with six equivalent MnTl12 cuboctahedra, and faces with twelve TlMn4Tl8 cuboctahedra.
DOI: 10.17188/1664333
title: Materials Data on Li6Co2C4SO16 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: 10.17188/1664334
title: Materials Data on PrPaO4 by Materials Project

description: PaPrO4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.46 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr2Pa2 tetrahedra.
DOI: 10.17188/1664335
title: Materials Data on Ta3(Cl3O4)2 by Materials Project

description: Ta3(O2Cl3)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ta3(O2Cl3)2 clusters. In each Ta3(O2Cl3)2 cluster, there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.53 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two O and three Cl atoms. Both Ta–O bond lengths are 1.75 Å. There are a spread of Ta–Cl bond distances ranging from 2.50–2.88 Å. In the third Ta site, Ta is bonded in a distorted single-bond geometry to one O and four Cl atoms. The Ta–O bond length is 1.71 Å. There are a spread of Ta–Cl bond distances ranging from 2.44–2.53 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ta atom. In the second O site, O is bonded in a single-bond geometry to one Ta atom. In the third O site, O is bonded in a single-bond geometry to one Ta atom. In the fourth O site, O is bonded in a single-bond geometry to one Ta atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two Ta atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Ta atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Ta atom. In the sixth Cl site, Cl is bonded in a bent 120 degrees geometry to two Ta atoms.
DOI: 10.17188/1664336
title: Materials Data on Pu2Zn17 by Materials Project

description: Pu2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.09–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.74 Å. In the second Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–3.03 Å. In the third Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu3Zn9 cuboctahedra. There are two shorter (2.55 Å) and one longer (2.87 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Pu and thirteen Zn atoms. The Zn–Zn bond length is 2.69 Å.
DOI: 10.17188/1664337
title: Materials Data on CsFeP(H6O5)2 by Materials Project

description: CsFeP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent FeO6 octahedra. All Cs–O bond lengths are 3.60 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.15 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Fe2+, and two equivalent H1+ atoms.
DOI: 10.17188/1664338
title: Materials Data on CaFeSeO by Materials Project

description: CaFeSeO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form a mixture of distorted corner and edge-sharing CaSe4O2 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ca–Se bond distances ranging from 2.98–3.09 Å. Both Ca–O bond lengths are 2.33 Å. Fe2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two equivalent O2- atoms. Both Fe–Se bond lengths are 2.63 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. Se2- is bonded to four equivalent Ca2+ and two equivalent Fe2+ atoms to form distorted SeCa4Fe2 octahedra that share corners with two equivalent SeCa4Fe2 octahedra, corners with six equivalent OCa2Fe2 tetrahedra, edges with six equivalent SeCa4Fe2 octahedra, and edges with three equivalent OCa2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 7°. O2- is bonded to two equivalent Ca2+ and two equivalent Fe2+ atoms to form OCa2Fe2 tetrahedra that share corners with six equivalent SeCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and edges with three equivalent SeCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–86°.
DOI: 10.17188/1664339
title: Materials Data on GaH15N5Cl3 by Materials Project

description: GaN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four GaN5H15Cl clusters. In each GaN5H15Cl cluster, Ga3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ga–N bond distances ranging from 2.09–2.12 Å. The Ga–Cl bond length is 2.38 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1664340
title: Materials Data on ZnH20C4(N5O6)2 by Materials Project

description: ZnC4H20(N4O3)2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and two ZnC4H20(N4O3)2 clusters. In each ZnC4H20(N4O3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.23 Å) Zn–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 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 two N+1.40- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1664341
title: Materials Data on V5P6WO24 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: 10.17188/1664344
title: Materials Data on Nb2ZnN4 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: 10.17188/1664345
title: Materials Data on Mg2V3CrS8 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: 10.17188/1664346
title: Materials Data on Dy2YTaO7 by Materials Project

description: Dy2YTaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Dy–O bond distances ranging from 2.21–2.47 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.65 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent DyO7 pentagonal bipyramids, and edges with four equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Y3+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ODy2Y2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ODy2Y2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1664348
title: Materials Data on HoB12 by Materials Project

description: HoB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Ho–B bond lengths are 2.78 Å. B is bonded in a 7-coordinate geometry to two equivalent Ho and five equivalent B atoms. There is one shorter (1.72 Å) and four longer (1.79 Å) B–B bond length.
DOI: 10.17188/1664349
title: Materials Data on Na3Zr by Materials Project

description: Na3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Zr atoms to form distorted NaNa8Zr4 cuboctahedra that share corners with four equivalent ZrNa12 cuboctahedra, corners with fourteen equivalent NaNa8Zr4 cuboctahedra, edges with six equivalent ZrNa12 cuboctahedra, edges with twelve equivalent NaNa8Zr4 cuboctahedra, faces with four equivalent ZrNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Zr4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.44–3.48 Å. There are two shorter (3.44 Å) and two longer (3.47 Å) Na–Zr bond lengths. Zr is bonded to twelve equivalent Na atoms to form ZrNa12 cuboctahedra that share corners with six equivalent ZrNa12 cuboctahedra, corners with twelve equivalent NaNa8Zr4 cuboctahedra, edges with eighteen equivalent NaNa8Zr4 cuboctahedra, faces with eight equivalent ZrNa12 cuboctahedra, and faces with twelve equivalent NaNa8Zr4 cuboctahedra.
DOI: 10.17188/1664350
title: Materials Data on Na2Ni2O5 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: 10.17188/1664351
title: Materials Data on Ho3Fe2Si3 by Materials Project

description: Ho3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 3.18 Å. There are a spread of Ho–Si bond distances ranging from 2.84–3.27 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.99–3.11 Å. There are a spread of Ho–Si bond distances ranging from 2.93–3.28 Å. Fe is bonded in a 10-coordinate geometry to six Ho and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ho, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.81 Å.
DOI: 10.17188/1664352
title: Materials Data on MgBi2(IO)8 by Materials Project

description: Mg(O4I)2(Bi)2(I)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; twelve hydriodic acid molecules; and two Mg(O4I)2 clusters. In each Mg(O4I)2 cluster, Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one O2- and one I+0.50+ atom. The O–O bond length is 1.39 Å. The O–I bond length is 2.11 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one O2- atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one I+0.50+ atom. The O–I bond length is 1.82 Å. I+0.50+ is bonded in a distorted T-shaped geometry to three O2- atoms.
DOI: 10.17188/1664353
title: Materials Data on Y2Co3Ge5 by Materials Project

description: Y2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.89–3.24 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.31–2.42 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.41–2.73 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, three Co, and two Ge atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Y, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three Co and four Ge atoms.
DOI: 10.17188/1664355
title: Materials Data on Rb4Mn(MoO4)3 by Materials Project

description: Rb4Mn(MoO4)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.93 Å) and three longer (3.22 Å) Rb–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are two shorter (2.05 Å) and three longer (2.20 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.