cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732049
title: Materials Data on NbCr3(CuS4)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: 10.17188/1732050
title: Materials Data on Lu3Bi(Ru2O7)2 by Materials Project

description: Lu3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.44 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.47 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Bi3+ atom to form OLu3Bi tetrahedra that share corners with ten OLu3Bi tetrahedra and edges with three equivalent OLu2Ru2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two Ru4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1732051
title: Materials Data on Ni3(Sn2Pt)2 by Materials Project

description: Ni3(PtSn2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Pt–Ni bond distances ranging from 2.62–2.83 Å. There are three shorter (2.80 Å) and three longer (2.86 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to two Ni and six Sn atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) Pt–Ni bond lengths. There are three shorter (2.77 Å) and three longer (2.80 Å) Pt–Sn bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three equivalent Pt, three equivalent Ni, and five Sn atoms. All Ni–Ni bond lengths are 2.74 Å. There are a spread of Ni–Sn bond distances ranging from 2.43–2.82 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to two Pt, three equivalent Ni, and six Sn atoms. There are three shorter (2.71 Å) and three longer (2.79 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a body-centered cubic geometry to two Pt and six Sn atoms. There are three shorter (2.72 Å) and three longer (2.73 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Pt and four Ni atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Pt and four Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Pt and six Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Pt and three equivalent Ni atoms.
DOI: 10.6073/pasta/4de010a4cb31dd396738b253e7124177
title: Jornada Basin LTER: Wireless meteorological station at NPP C-CALI site: 1-hour summary data: 2013 - ongoing

description: Hourly summary data at NPP C-CALI met station. Average/maximum/minimum air temperature; average relative humidity and wind direction; average/maximum wind speed. 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: 10.17188/1732052
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.85 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.20 Å. In the third Mg2+ site, Mg2+ is bonded to four Si4- atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.83 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.02 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.89 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.54 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 5-coordinate geometry to seven Mg2+ and one Si4- atom.
DOI: 10.17188/1732053
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1732054
title: Materials Data on Ca3BI3N2 by Materials Project

description: Ca3BN2I3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two N3- and four I1- atoms to form a mixture of distorted edge and corner-sharing CaI4N2 octahedra. The corner-sharing octahedra tilt angles range from 7–77°. There are one shorter (2.34 Å) and one longer (2.39 Å) Ca–N bond lengths. There are a spread of Ca–I bond distances ranging from 3.18–3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.36 Å. There are two shorter (3.22 Å) and two longer (3.42 Å) Ca–I bond lengths. In the third Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.33 Å. There are two shorter (3.23 Å) and two longer (3.39 Å) Ca–I bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and one B3+ atom to form a mixture of edge and corner-sharing NCa3B tetrahedra. In the second N3- site, N3- is bonded to three equivalent Ca2+ and one B3+ atom to form corner-sharing NCa3B tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four Ca2+ atoms. In the third I1- site, I1- is bonded in a see-saw-like geometry to four Ca2+ atoms.
DOI: 10.17188/1732055
title: Materials Data on SrTi(PO4)2 by Materials Project

description: SrTi(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent SrO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent SrO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with three equivalent TiO6 octahedra, and an edgeedge with one SrO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1732056
title: Materials Data on USnAu by Materials Project

description: UAuSn crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, six equivalent Au, and six equivalent Sn atoms. Both U–U bond lengths are 2.91 Å. There are four shorter (3.30 Å) and two longer (3.31 Å) U–Au bond lengths. There are a spread of U–Sn bond distances ranging from 3.29–3.31 Å. Au is bonded in a 11-coordinate geometry to six equivalent U and five equivalent Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.91–2.96 Å. Sn is bonded in a 5-coordinate geometry to six equivalent U and five equivalent Au atoms.
DOI: 10.17188/1732057
title: Materials Data on CsMoO2F3 by Materials Project

description: CsMoO2F3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six equivalent F1- atoms. Both Cs–O bond lengths are 3.19 Å. There are four shorter (3.25 Å) and two longer (3.40 Å) Cs–F bond lengths. Mo6+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MoO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mo–O bond lengths are 1.73 Å. There are two shorter (1.95 Å) and two longer (2.18 Å) Mo–F bond lengths. O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1732058
title: Materials Data on Li3Co2Cu3O10 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: 10.17188/1732059
title: Materials Data on Tm2SbTe by Materials Project

description: Tm2SbTe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded to three equivalent Sb and three equivalent Te atoms to form a mixture of edge and corner-sharing TmSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Sb bond lengths are 3.02 Å. All Tm–Te bond lengths are 3.11 Å. Sb is bonded to six equivalent Tm atoms to form SbTm6 octahedra that share corners with six equivalent TeTm6 octahedra, edges with six equivalent SbTm6 octahedra, and edges with six equivalent TeTm6 octahedra. The corner-sharing octahedral tilt angles are 2°. Te is bonded to six equivalent Tm atoms to form TeTm6 octahedra that share corners with six equivalent SbTm6 octahedra, edges with six equivalent SbTm6 octahedra, and edges with six equivalent TeTm6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1732060
title: Materials Data on Ho2Co3Ge5 by Materials Project

description: Ho2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.88–3.21 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 2.30–2.42 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 2.41–2.68 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, three Co, and two Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Ho, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.87 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, three Co, and four Ge atoms.
DOI: 10.17188/1732061
title: Materials Data on H14Se2N3O8 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: 10.17188/1732062
title: Materials Data on ErZr by Materials Project

description: ErZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Zr atoms to form ErEr6Zr6 cuboctahedra that share corners with eighteen equivalent ErEr6Zr6 cuboctahedra, edges with six equivalent ErEr6Zr6 cuboctahedra, edges with twelve equivalent ZrEr6Zr6 cuboctahedra, faces with eight equivalent ErEr6Zr6 cuboctahedra, and faces with twelve equivalent ZrEr6Zr6 cuboctahedra. All Er–Er bond lengths are 3.40 Å. All Er–Zr bond lengths are 3.31 Å. Zr is bonded to six equivalent Er and six equivalent Zr atoms to form ZrEr6Zr6 cuboctahedra that share corners with eighteen equivalent ZrEr6Zr6 cuboctahedra, edges with six equivalent ZrEr6Zr6 cuboctahedra, edges with twelve equivalent ErEr6Zr6 cuboctahedra, faces with eight equivalent ZrEr6Zr6 cuboctahedra, and faces with twelve equivalent ErEr6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.
DOI: 10.17188/1732063
title: Materials Data on Li7Nd3Zr2O12 by Materials Project

description: Li7Nd3Zr2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–O bond lengths are 2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Nd3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Nd3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to three Li1+, two Nd3+, and one Zr4+ atom to form a mixture of distorted edge, corner, and face-sharing OLi3Nd2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–69°.
DOI: 10.17188/1732064
title: Materials Data on EuAlGa by Materials Project

description: EuGaAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Al atoms. There are a spread of Eu–Ga bond distances ranging from 3.17–3.42 Å. There are a spread of Eu–Al bond distances ranging from 3.19–3.42 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, one Ga, and three equivalent Al atoms. The Ga–Ga bond length is 2.67 Å. There are two shorter (2.68 Å) and one longer (2.99 Å) Ga–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Ga, and one Al atom. The Al–Al bond length is 2.68 Å.
DOI: 10.17188/1732066
title: Materials Data on Yb2US3O2 by Materials Project

description: UYb2O2S3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to five S2- and four equivalent O2- atoms. There are four shorter (2.95 Å) and one longer (3.14 Å) U–S bond lengths. All U–O bond lengths are 2.15 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with four equivalent YbS6 pentagonal pyramids, corners with four equivalent OYb2U2S2 tetrahedra, and edges with four equivalent YbS6 pentagonal pyramids. There are a spread of Yb–S bond distances ranging from 2.71–2.80 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Yb–S bond lengths are 2.86 Å. All Yb–O bond lengths are 2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+, one Yb3+, and four equivalent O2- atoms. All S–O bond lengths are 2.95 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one U4+ and four equivalent Yb3+ atoms. O2- is bonded to two equivalent U4+, two equivalent Yb3+, and two equivalent S2- atoms to form distorted OYb2U2S2 tetrahedra that share corners with two equivalent YbS6 pentagonal pyramids, corners with two equivalent OYb2U2S2 tetrahedra, edges with two equivalent OYb2U2S2 tetrahedra, and faces with four equivalent OYb2U2S2 tetrahedra.
DOI: 10.17188/1732067
title: Materials Data on K2MnH4(I2O7)2 by Materials Project

description: K2MnH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.00 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.80 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mn2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.77 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent H1+ atoms. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.
DOI: 10.17188/1732068
title: Materials Data on Li2CoOF3 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: 10.17188/1732069
title: Materials Data on Pr3Lu2(GaO4)3 by Materials Project

description: Lu2Pr3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.21 Å. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.49 Å) and four longer (2.58 Å) Pr–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Pr3+, and one Ga3+ atom.