cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728255
title: Materials Data on Na3Zr(SiO3)6 by Materials Project

description: Na3Zr(SiO3)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO8 hexagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.
DOI: 10.17188/1728256
title: Materials Data on ZnAgPd2 by Materials Project

description: Pd2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Pd–Ag bond lengths are 2.73 Å. All Pd–Zn bond lengths are 2.73 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1728257
title: Materials Data on LiMn2O2F3 by Materials Project

description: LiMn2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.63 Å. There are two shorter (1.84 Å) and two longer (2.25 Å) Li–F bond lengths. Mn3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is one shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.93–2.35 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn3+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1728258
title: Materials Data on RbNbCl6 by Materials Project

description: RbNbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent NbCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, and faces with two equivalent NbCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.68–3.79 Å. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. All Nb–Cl bond lengths are 2.38 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Nb5+ atom.
DOI: 10.17188/1728259
title: Materials Data on SmBiS3 by Materials Project

description: SmBiS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.74–2.97 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sm3+ and three equivalent Bi3+ atoms to form distorted SSm2Bi3 square pyramids that share corners with four equivalent SSm2Bi2 trigonal pyramids, edges with four equivalent SSm2Bi3 square pyramids, and edges with three equivalent SSm2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form distorted SSm2Bi2 trigonal pyramids that share corners with four equivalent SSm2Bi3 square pyramids, corners with four equivalent SSm2Bi2 trigonal pyramids, and edges with three equivalent SSm2Bi3 square pyramids.
DOI: 10.17188/1728260
title: Materials Data on V6O7F5 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: 10.17188/1728261
title: Materials Data on MnSnPd2 by Materials Project

description: Pd2MnSn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a 8-coordinate geometry to eight equivalent Pd and two equivalent Sn atoms. All Mn–Pd bond lengths are 2.77 Å. Both Mn–Sn bond lengths are 3.03 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to two equivalent Mn and eight equivalent Pd atoms.
DOI: 10.17188/1728262
title: Materials Data on Tb4Co10Si by Materials Project

description: Tb4Co10Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to seven Co and one Si atom. There are a spread of Tb–Co bond distances ranging from 2.35–3.05 Å. The Tb–Si bond length is 3.46 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Tb and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.90 Å. In the second Co site, Co is bonded in a linear geometry to two equivalent Tb and eight equivalent Co atoms. Si is bonded in a 8-coordinate geometry to four equivalent Tb atoms.
DOI: 10.17188/1728263
title: Materials Data on Ba8Eu7Cl34 by Materials Project

description: Ba8Eu7Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.66 Å. There are three inequivalent Eu+2.57+ sites. In the first Eu+2.57+ site, Eu+2.57+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Eu–Cl bond lengths are 2.97 Å. In the second Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.91 Å) and four longer (2.94 Å) Eu–Cl bond lengths. In the third Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.79–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve ClBa2Eu2 tetrahedra and edges with six ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Eu+2.57+ atom to form distorted ClBa3Eu tetrahedra that share corners with eleven ClBa2Eu2 tetrahedra and edges with five ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Eu+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra.
DOI: 10.17188/1728264
title: Materials Data on ZrMoC2 by Materials Project

description: ZrMoC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–C bond lengths are 2.32 Å. Mo6+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mo–C bond lengths are 2.22 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Mo6+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1728265
title: Materials Data on Zr2ZnCd by Materials Project

description: Zr2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CdZn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Cd and one Zn atom. The Zr–Cd bond length is 3.00 Å. The Zr–Zn bond length is 2.78 Å. Cd is bonded in a linear geometry to two equivalent Zr atoms. Zn is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1728266
title: Materials Data on Na2CrSiCO7 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: 10.17188/1728267
title: Materials Data on PtCN2 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: 10.17188/1728268
title: Materials Data on U2(SiGe)3 by Materials Project

description: U2(GeSi)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing USi6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. There are a spread of U–Si bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.87–2.94 Å. In the second Ge2+ site, Ge2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ge–Si bond lengths are 2.92 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms. In the second Si4- site, Si4- is bonded to four equivalent U3+ and eight Ge2+ atoms to form a mixture of face and corner-sharing SiU4Ge8 cuboctahedra. In the third Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U3+ and four equivalent Ge2+ atoms.
DOI: 10.17188/1728269
title: Materials Data on Li4Ti3Mn2V3O16 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: 10.17188/1728270
title: Materials Data on Sc2TlCu by Materials Project

description: Sc2CuTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CuTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Cu and one Tl atom. The Sc–Cu bond length is 2.54 Å. The Sc–Tl bond length is 2.92 Å. Cu is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.6073/pasta/166fbd554c1caaac1e371c499caede7d
title: Jornada Basin LTER: Wireless meteorological station at NPP C-CALI site: Daily summary data: 2013 - ongoing

description: Daily summary data at NPP C-CALI met station. Average/maximum/minimum air temperature; average/maximum relative humidity and wind speed and average wind direction. These are measured and calculated based on 1-second scan rate of all sensors located at an automated meteorological station installed at Jornada LTER NPP C-CALI site. Wind speed is measured at 75 cm, 150 cm, and 300 cm, wind direction at approximately 3m, and air temperature and relative humidity at approximate 2.5m. This climate station is operated by the Jornada LTER Program. This is an ONGOING dataset.
DOI: 10.17188/1728271
title: Materials Data on ScAl2Os 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: 10.17188/1728272
title: Materials Data on Sr2SmS3 by Materials Project

description: Sr2SmS3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Sr2SmS3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a single-bond geometry to five S2- atoms. There are one shorter (2.89 Å) and four longer (2.92 Å) Sr–S bond lengths. Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–S bond lengths are 2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Sr2+ and one Sm2+ atom to form SSr4Sm square pyramids that share corners with five equivalent SSr4Sm square pyramids, edges with four equivalent SSr2Sm4 octahedra, and edges with four equivalent SSr4Sm square pyramids. In the second S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Sm2+ atoms to form SSr2Sm4 octahedra that share corners with four equivalent SSr2Sm4 octahedra, edges with four equivalent SSr2Sm4 octahedra, and edges with eight equivalent SSr4Sm square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1728273
title: Materials Data on LuBiO3 by Materials Project

description: LuBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent LuO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.18 Å) and three longer (2.28 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.34 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1728274
title: Materials Data on YbZnO3 by Materials Project

description: YbZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent O atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All Yb–O bond lengths are 2.71 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 1.92 Å. O is bonded in a distorted linear geometry to four equivalent Yb and two equivalent Zn atoms.
DOI: 10.17188/1728275
title: Materials Data on Mn7F16 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: 10.17188/1728276
title: Materials Data on Nb4SiC3 by Materials Project

description: Nb4C3Si is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two silicon molecules and two Nb4C3 sheets oriented in the (0, 0, 1) direction. In each Nb4C3 sheet, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.25 Å) and three longer (2.28 Å) Nb–C bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Nb2+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Nb2+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1728277
title: Materials Data on CsRb2Bi by Materials Project

description: CsRb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRb2Bi ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Rb atoms. Both Cs–Rb bond lengths are 4.76 Å. Rb is bonded in a distorted linear geometry to one Cs and one Bi atom. The Rb–Bi bond length is 3.58 Å. Bi is bonded in a linear geometry to two equivalent Rb atoms.
DOI: 10.17188/1728278
title: Materials Data on Li2NbO3 by Materials Project

description: Li2NbO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.67 Å) Li–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form edge-sharing NbO6 octahedra. All Nb–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form a mixture of distorted edge and corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1728279
title: Materials Data on Ca2Fe7O11 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: 10.17188/1728280
title: Materials Data on VH3(C2O3)2 by Materials Project

description: VC3H3O5CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two VC3H3O5 clusters. In each VC3H3O5 cluster, V5+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three 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 O2- atom. The H–O bond length is 0.98 Å. In the third 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two H1+ atoms.