cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729040
title: Materials Data on Cr(PO3)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: 10.17188/1729041
title: Materials Data on V6InS8 by Materials Project

description: InV6S8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent V+2.17+ sites. In the first V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.17+ site, V+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (3.00 Å) and three longer (3.23 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four V+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.17+ and one In3+ atom. In the third S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the fourth S2- site, S2- is bonded to six equivalent V+2.17+ atoms to form distorted face-sharing SV6 pentagonal pyramids.
DOI: 10.17188/1729042
title: Materials Data on Na2U2O7 by Materials Project

description: Na2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.75 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.61–2.82 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.90–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fourth O2- site, O2- is bonded to three Na1+ and one U6+ atom to form distorted corner-sharing ONa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms.
DOI: 10.17188/1729043
title: Materials Data on In2FeSbO7 by Materials Project

description: In2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are four shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with two equivalent InO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.52 Å. In the second In3+ site, In3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.26–2.51 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with four equivalent InO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.98 Å) and four longer (1.99 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with six OIn4 tetrahedra and an edgeedge with one OIn2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two In3+, and one Sb5+ atom.
DOI: 10.17188/1729044
title: Materials Data on CaAgPb by Materials Project

description: CaAgPb crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Pb atoms to form a mixture of distorted edge and face-sharing CaAg6Pb6 cuboctahedra. There are three shorter (3.27 Å) and three longer (3.43 Å) Ca–Ag bond lengths. There are three shorter (3.44 Å) and three longer (3.51 Å) Ca–Pb bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Pb atoms. There are three shorter (3.59 Å) and three longer (3.62 Å) Ca–Ag bond lengths. All Ca–Pb bond lengths are 3.33 Å. In the third Ca site, Ca is bonded to six Ag and six Pb atoms to form a mixture of distorted edge and face-sharing CaAg6Pb6 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.44 Å) Ca–Ag bond lengths. There are three shorter (3.42 Å) and three longer (3.52 Å) Ca–Pb bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Pb atoms. All Ag–Pb bond lengths are 2.87 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Pb atoms. There are three shorter (2.91 Å) and one longer (3.47 Å) Ag–Pb bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Pb atoms. There are three shorter (2.91 Å) and one longer (3.40 Å) Ag–Pb bond lengths. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Pb atom. The Pb–Pb bond length is 3.38 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Pb atom. In the third Pb site, Pb is bonded in a 3-coordinate geometry to six Ca and five Ag atoms.
DOI: 10.17188/1729045
title: Materials Data on Si3Ge2(H3C)11 by Materials Project

description: GeGe(CH3)2(Si(CH3)3)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylgermane molecules, two germanium molecules, and six trimethylsilyl radical molecules.
DOI: 10.6073/pasta/e2f0a742b9112aafee42414507b2fb9a
title: Jornada Basin LTER: Wireless meteorological station at NPP P-COLL site: 30-minute soil volumetric water content data: 2013 - ongoing

description: 30-minute Soil Moisture data at NPP P-COLL met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured every 30 minutes at an automated meteorological station installed at Jornada LTER NPP P-COLL site. Measurements are made every 30 minutes at 10 cm, 20 cm, and 30 cm soil depths. This is an ONGOING dataset.
DOI: 10.17188/1729046
title: Materials Data on Nd3Ge13Ir4 by Materials Project

description: Nd3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Nd–Ir bond lengths are 3.23 Å. There are eight shorter (3.18 Å) and four longer (3.27 Å) Nd–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Nd, two equivalent Ir, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1729047
title: Materials Data on CuCl by Materials Project

description: CuCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form corner-sharing CuCl4 tetrahedra. All Cu–Cl bond lengths are 2.35 Å. Cl1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ClCu4 tetrahedra.
DOI: 10.17188/1729049
title: Materials Data on Ce2ZnBi4 by Materials Project

description: Ce2ZnBi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both Ce–Zn bond lengths are 3.29 Å. There are four shorter (3.35 Å) and four longer (3.46 Å) Ce–Bi bond lengths. Zn is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.83 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent Ce and two equivalent Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.27 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms.
DOI: 10.17188/1729050
title: Materials Data on RbLuBeF6 by Materials Project

description: RbBeLuF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.28 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.20–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Be2+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Lu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Lu3+ atom.
DOI: 10.17188/1729051
title: Materials Data on LiFe3(OF3)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: 10.17188/1729052
title: Materials Data on TiGeRh by Materials Project

description: TiRhGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Rh and five Ge atoms. Both Ti–Rh bond lengths are 2.87 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Rh and five Ge atoms. There are two shorter (2.81 Å) and two longer (2.86 Å) Ti–Rh bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.67–2.80 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Rh and five Ge atoms. There are a spread of Ti–Rh bond distances ranging from 2.77–2.90 Å. There are a spread of Ti–Ge bond distances ranging from 2.69–2.96 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Rh atoms.
DOI: 10.17188/1729053
title: Materials Data on NbFe2 by Materials Project

description: Fe2Nb is Hexagonal Laves-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.81 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.44 Å. In the fifth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra.
DOI: 10.17188/1729054
title: Materials Data on Ho2InAg by Materials Project

description: Ho2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Ho–Ag bond lengths are 3.14 Å. All Ho–In bond lengths are 3.26 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1729055
title: Materials Data on GdY3V4O16 by Materials Project

description: GdY3V4O16 is Zircon-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.48 Å) Gd–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.74 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Y3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one V5+ atom.
DOI: 10.17188/1729056
title: Materials Data on Ag3Pb by Materials Project

description: Ag3Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent PbAg6Pb6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent PbAg6Pb6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.89 Å) and six longer (3.25 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Pb atoms to form distorted AgAg9Pb3 cuboctahedra that share corners with eighteen equivalent AgAg9Pb3 cuboctahedra, edges with six equivalent PbAg6Pb6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent PbAg6Pb6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.25 Å. All Ag–Pb bond lengths are 3.16 Å. Pb is bonded to six equivalent Ag and six equivalent Pb atoms to form distorted PbAg6Pb6 cuboctahedra that share corners with six equivalent PbAg6Pb6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent PbAg6Pb6 cuboctahedra, edges with twelve equivalent AgAg9Pb3 cuboctahedra, faces with six equivalent PbAg6Pb6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Pb–Pb bond lengths are 3.25 Å.
DOI: 10.17188/1729057
title: Materials Data on Cd2SO6 by Materials Project

description: Cd2SO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.58 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.61 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.38 Å. In the fourth Cd site, Cd is bonded to seven O atoms to form distorted CdO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.61 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cd and one S atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom.
DOI: 10.6073/pasta/8859f512ac823f5e5c74e0563443fb91
title: Jornada Basin LTER: Wireless meteorological station at NPP P-COLL site: Daily average soil volumetric water content data: 2013 - ongoing

description: Daily average of 30-minute Volumetric Water Content at NPP P-COLL met station. Collection of soil volumetric water content data at Jornada LTER NPP sites, New Mexico, supports the environmental monitoring objectives of the Jornada LTER monitoring program that look at plant-soil water dynamics. Volumetric water content, bulk electrical conductivity, soil temperature, and bulk dielectric permittivity are measured and calculated at an automated meteorological station installed at Jornada LTER NPP P-COLL site. The daily average at 3 soil depths is calculated from measurements made every 30 minutes at 10 cm, 20 cm, and 30 cm. This is an ONGOING dataset.
DOI: 10.17188/1729059
title: Materials Data on Li2AlB5(H19N3)2 by Materials Project

description: Li2(BH4)3(BH4)2Al(NH3)6 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Al(NH3)6 clusters; four BH4 clusters; and two Li2(BH4)3 sheets oriented in the (0, 0, 1) direction. In each Al(NH3)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Al–N bond lengths are 2.04 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H+0.74+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one N3- atom. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one B3- atom. In each Li2(BH4)3 sheet, Li1+ is bonded in a 6-coordinate geometry to six H+0.74+ atoms. There are three shorter (2.03 Å) and three longer (2.28 Å) Li–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.74+ atoms. All B–H bond lengths are 1.23 Å. There are two inequivalent H+0.74+ sites. In the first H+0.74+ site, H+0.74+ is bonded in a single-bond geometry to one Li1+ and one B3- atom. In the second H+0.74+ site, H+0.74+ is bonded in a water-like geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1729060
title: Materials Data on Al8P8H34N7O36F5 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