cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726503
title: Materials Data on YScS2 by Materials Project

description: YScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent S atoms to form YS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Y–S bond lengths are 2.76 Å. Sc is bonded to six equivalent S atoms to form ScS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent YS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sc–S bond lengths are 2.63 Å. S is bonded to three equivalent Y and three equivalent Sc atoms to form a mixture of edge and corner-sharing SY3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1726504
title: Materials Data on Co3(OF2)2 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: 10.17188/1726505
title: Materials Data on Mg3Fe2H4(Se3O10)2 by Materials Project

description: Mg3Fe2H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg3Fe2H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Mg–O bond distances ranging from 2.03–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are two 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 0.98 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. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Fe3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Fe3+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1726506
title: Materials Data on Tm12(MnC3)5 by Materials Project

description: Tm12(MnC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Tm–C bond lengths are 2.48 Å. In the second Tm3+ site, Tm3+ is bonded to five C+3.07- atoms to form distorted TmC5 square pyramids that share corners with three equivalent TmC5 square pyramids, edges with four equivalent TmC8 hexagonal bipyramids, and an edgeedge with one TmC5 square pyramid. There are a spread of Tm–C bond distances ranging from 2.33–2.50 Å. In the third Tm3+ site, Tm3+ is bonded to eight C+3.07- atoms to form distorted TmC8 hexagonal bipyramids that share corners with four equivalent TmC8 hexagonal bipyramids, edges with two equivalent TmC8 hexagonal bipyramids, and edges with eight equivalent TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.49–2.73 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.79 Å) and two longer (1.91 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.78 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Tm3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Tm3+ and two equivalent Mn2+ atoms to form CTm4Mn2 octahedra that share corners with four equivalent CTm4Mn2 octahedra and edges with four equivalent CTm5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–32°. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Tm3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Tm3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CTm5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–44°.
DOI: 10.17188/1726507
title: Materials Data on TiMn2Cr by Materials Project

description: TiCrMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCrMn2 ribbons oriented in the (0, 1, 0) direction. Ti is bonded in a linear geometry to two equivalent Mn atoms. Both Ti–Mn bond lengths are 2.35 Å. Cr is bonded in a linear geometry to two equivalent Mn atoms. Both Cr–Mn bond lengths are 2.81 Å. Mn is bonded in a linear geometry to one Ti and one Cr atom.
DOI: 10.17188/1726508
title: Materials Data on ReH12N3Cl4O3 by Materials Project

description: (Re(OCl)3)2(NH4)6Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twelve ammonium molecules, four hydrochloric acid molecules, and four Re(OCl)3 clusters. In each Re(OCl)3 cluster, Re7+ is bonded in a distorted trigonal non-coplanar geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.74 Å. There are two shorter (2.57 Å) and one longer (2.58 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.
DOI: 10.17188/1726509
title: Materials Data on Cs8Zr(MoO4)6 by Materials Project

description: Cs8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.64 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.55 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two 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 ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Zr4+, and one Mo6+ atom.
DOI: 10.17188/1726510
title: Materials Data on AlCuPd2 by Materials Project

description: Pd2CuAl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Pd–Cu bond lengths are 2.65 Å. All Pd–Al bond lengths are 2.62 Å. Cu is bonded in a 8-coordinate geometry to eight equivalent Pd and two equivalent Al atoms. Both Cu–Al bond lengths are 2.89 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and two equivalent Cu atoms.
DOI: 10.17188/1726511
title: Materials Data on Co5B16 by Materials Project

description: Co5B16 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 12-coordinate geometry to twelve B+0.38- atoms. There are a spread of Co–B bond distances ranging from 1.97–2.47 Å. In the second Co+1.20+ site, Co+1.20+ is bonded in a 9-coordinate geometry to nine B+0.38- atoms. There are a spread of Co–B bond distances ranging from 2.08–2.27 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to twelve B+0.38- atoms to form face-sharing CoB12 cuboctahedra. There are a spread of Co–B bond distances ranging from 2.00–2.29 Å. There are nine inequivalent B+0.38- sites. In the first B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to two equivalent Co+1.20+ and five B+0.38- atoms. There are a spread of B–B bond distances ranging from 1.66–1.88 Å. In the second B+0.38- site, B+0.38- is bonded in a 9-coordinate geometry to five Co+1.20+ and four B+0.38- atoms. There is one shorter (1.73 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to six Co+1.20+ and two equivalent B+0.38- atoms. Both B–B bond lengths are 1.74 Å. In the fourth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to three Co+1.20+ and four B+0.38- atoms. There are a spread of B–B bond distances ranging from 1.64–1.85 Å. In the fifth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to two equivalent Co+1.20+ and five B+0.38- atoms. Both B–B bond lengths are 1.83 Å. In the sixth B+0.38- site, B+0.38- is bonded in a 10-coordinate geometry to six Co+1.20+ and four B+0.38- atoms. Both B–B bond lengths are 1.76 Å. In the seventh B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to two Co+1.20+ and six B+0.38- atoms. The B–B bond length is 1.89 Å. In the eighth B+0.38- site, B+0.38- is bonded in a 8-coordinate geometry to four Co+1.20+ and four B+0.38- atoms. In the ninth B+0.38- site, B+0.38- is bonded in a 7-coordinate geometry to three Co+1.20+ and four B+0.38- atoms. The B–B bond length is 1.80 Å.
DOI: 10.17188/1726512
title: Materials Data on V2(OF)3 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: 10.17188/1726513
title: Materials Data on Zr3Se by Materials Project

description: Zr3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted see-saw-like geometry to four equivalent Se atoms. There are two shorter (3.03 Å) and two longer (3.15 Å) Zr–Se bond lengths. Se is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing SeZr12 cuboctahedra.
DOI: 10.17188/1726514
title: Materials Data on Fe5O7F3 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: 10.17188/1726515
title: Materials Data on SrBi3Br3O4 by Materials Project

description: SrBiO2Br(BiOBr)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOBr sheets oriented in the (0, 0, 1) direction and two SrBiO2Br sheets oriented in the (0, 0, 1) direction. In each BiOBr sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Br bond lengths are 3.31 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.39 Å. All Bi–Br bond lengths are 3.17 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2Br sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. All Sr–Br bond lengths are 3.26 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSr2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1726518
title: Materials Data on LiVPO4 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: 10.17188/1726519
title: Materials Data on Li2V6O15 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: 10.17188/1726520
title: Materials Data on Y2(Ga3Rh)3 by Materials Project

description: Y2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.00–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.81 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.97 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Rh, and six Ga atoms.
DOI: 10.17188/1726521
title: Materials Data on MoH20C7NClO6 by Materials Project

description: MoH2O6ClC7NH18 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four triethylmethylammonium molecules and four MoH2O6Cl clusters. In each MoH2O6Cl cluster, Mo6+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. The Mo–Cl bond length is 2.42 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.47 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1726522
title: Materials Data on Li4V3Ni2Sn3O16 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: 10.17188/1726523
title: Materials Data on SrMn2V2O8 by Materials Project

description: SrMn2V2O8 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one V5+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1726524
title: Materials Data on Cs3Mo2BrO7 by Materials Project

description: Cs3Mo2O7Br crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Cs–O bond distances ranging from 3.30–3.47 Å. The Cs–Br bond length is 3.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- and three equivalent Br1- atoms. There are four shorter (3.35 Å) and two longer (3.36 Å) Cs–O bond lengths. There are two shorter (3.84 Å) and one longer (3.85 Å) Cs–Br bond lengths. Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.92 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. Br1- is bonded to five Cs1+ atoms to form distorted corner-sharing BrCs5 trigonal bipyramids.
DOI: 10.17188/1726525
title: Materials Data on Mn(PO4)2 by Materials Project

description: Mn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(PO4)2 sheet oriented in the (1, 0, 0) direction. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.75–2.10 Å. P+4.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom.