cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679908
title: Materials Data on Am(IO3)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: 10.17188/1679909
title: Materials Data on HgBrO4 by Materials Project

description: HgOBrO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four hypobromous acid;dihydrate molecules and two HgO ribbons oriented in the (0, 1, 0) direction. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.05 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.
DOI: 10.17188/1679910
title: Materials Data on RbGd(MoO4)2 by Materials Project

description: RbGd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.42 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.73 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Gd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Gd3+, and one Mo6+ atom.
DOI: 10.17188/1679911
title: Materials Data on CaAl2Si3W3O10 by Materials Project

description: WCaAl2Si3(WO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four tungsten molecules and one CaAl2Si3(WO5)2 framework. In the CaAl2Si3(WO5)2 framework, Ca2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.36 Å) and one longer (2.38 Å) Ca–O bond lengths. There are two inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.67 Å) W–O bond lengths. In the second W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the third Si+1.33+ site, Si+1.33+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+2.67+, one Al3+, and one Si+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+1.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si+1.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si+1.33+ atom.
DOI: 10.17188/1679912
title: Materials Data on LiZn2Cu by Materials Project

description: LiCuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCuZn2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.62 Å. Cu is bonded in a linear geometry to two equivalent Zn atoms. Both Cu–Zn bond lengths are 2.44 Å. Zn is bonded in a linear geometry to one Li and one Cu atom.
DOI: 10.17188/1679914
title: Materials Data on SrAs2F12 by Materials Project

description: SrSr3As8F48 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one strontium molecule and one Sr3As8F48 framework. In the Sr3As8F48 framework, Sr2+ is bonded to eight F1- atoms to form distorted SrF8 hexagonal bipyramids that share corners with eight AsF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. All Sr–F bond lengths are 2.65 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.83 Å) As–F bond length. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SrF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.83 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1679915
title: Materials Data on Sr2Mn2SeO4 by Materials Project

description: Sr2Mn2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.35 Å) and one longer (3.38 Å) Sr–Se bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Se2- and four O2- atoms. The Mn–Se bond length is 3.03 Å. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Se2- and four O2- atoms. The Mn–Se bond length is 2.80 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. Se2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Mn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn3+ atoms to form a mixture of corner and edge-sharing OSr2Mn2 tetrahedra.
DOI: 10.17188/1679916
title: Materials Data on TbCe3O8 by Materials Project

description: TbCe3O8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.38 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.36 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.36 Å. O2- is bonded to one Tb4+ and three Ce4+ atoms to form a mixture of corner and edge-sharing OTbCe3 tetrahedra.
DOI: 10.17188/1679917
title: Materials Data on Ce(Sb3Ru)4 by Materials Project

description: CeRu4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb1- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Ce–Sb bond lengths are 3.50 Å. Ru+2.25+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–Sb bond lengths are 2.63 Å. Sb1- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Ru+2.25+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.
DOI: 10.17188/1679918
title: Materials Data on Li3(CuO2)2 by Materials Project

description: Li3Cu2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share edges with two equivalent LiO5 square pyramids and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form OLi3Cu2 square pyramids that share corners with three equivalent OLi4Cu2 octahedra, corners with six OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–77°. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with three equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with four equivalent OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Cu+2.50+ atoms to form distorted OLi4Cu2 octahedra that share corners with three equivalent OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, and edges with five OLi3Cu2 trigonal bipyramids.
DOI: 10.17188/1679919
title: Materials Data on Li2MnVO4 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: 10.17188/1679920
title: Materials Data on PmPr3 by Materials Project

description: PmPr3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Pr atoms to form PmPr12 cuboctahedra that share corners with four equivalent PmPr12 cuboctahedra, corners with eight equivalent PrPm4Pr8 cuboctahedra, edges with eight equivalent PmPr12 cuboctahedra, edges with sixteen equivalent PrPm4Pr8 cuboctahedra, faces with four equivalent PmPr12 cuboctahedra, and faces with fourteen PrPm4Pr8 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.71 Å) Pm–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Pm and eight Pr atoms to form PrPm4Pr8 cuboctahedra that share corners with twelve equivalent PrPm4Pr8 cuboctahedra, edges with eight equivalent PmPr12 cuboctahedra, edges with sixteen PrPm4Pr8 cuboctahedra, faces with four equivalent PmPr12 cuboctahedra, and faces with fourteen PrPm4Pr8 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.71 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Pm and eight equivalent Pr atoms to form PrPm4Pr8 cuboctahedra that share corners with four equivalent PrPm4Pr8 cuboctahedra, corners with eight equivalent PmPr12 cuboctahedra, edges with twenty-four PrPm4Pr8 cuboctahedra, faces with six equivalent PmPr12 cuboctahedra, and faces with twelve PrPm4Pr8 cuboctahedra.
DOI: 10.17188/1679921
title: Materials Data on Li13Mn21O48 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: 10.17188/1679922
title: Materials Data on Yb3CoO6 by Materials Project

description: Yb3CoO6 is Ilmenite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent YbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Yb–O bond distances ranging from 2.28–2.32 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent YbO6 octahedra and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Co–O bond lengths are 1.90 Å. O2- is bonded to three equivalent Yb3+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing OYb3Co trigonal pyramids.
DOI: 10.17188/1679923
title: Materials Data on LiFeSi3O8 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: 10.17188/1679924
title: Materials Data on MgTa4O12 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: 10.17188/1679926
title: Materials Data on PrIn2Cu9 by Materials Project

description: PrCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.12 Å) and eight longer (3.38 Å) Pr–Cu bond lengths. All Pr–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuPr2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuPr2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.55 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent Pr, eight Cu, and two equivalent In atoms to form distorted CuPr2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuPr2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.75 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent Pr, seven Cu, and three equivalent In atoms to form CuPr2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuPr2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.55 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent Pr, twelve Cu, and one In atom. The In–In bond length is 2.95 Å.
DOI: 10.17188/1679927
title: Materials Data on LiMn6PO12 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: 10.17188/1679928
title: Materials Data on Cr4CdCoS8 by Materials Project

description: Cr4CoCdS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.45 Å) Cr–S bond lengths. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.32 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–S bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SCr3Cd tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom.
DOI: 10.17188/1679929
title: Materials Data on Sm3Ge13Ir4 by Materials Project

description: Sm3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Sm–Ir bond lengths are 3.22 Å. There are eight shorter (3.17 Å) and four longer (3.26 Å) Sm–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Sm 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 Sm, two equivalent Ir, and two Ge atoms. There are one shorter (2.66 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1679930
title: Materials Data on TiV3Fe2(PO4)6 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: 10.17188/1679931
title: Materials Data on LiGa(H2N)4 by Materials Project

description: LiGa(NH2)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiGa(NH2)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent GaN4 tetrahedra and an edgeedge with one GaN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra and an edgeedge with one LiN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form distorted corner-sharing NLiGaH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+, one Ga3+, and two H1+ atoms to form a mixture of distorted corner and edge-sharing NLiGaH2 tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1679933
title: Materials Data on Na3MoH6(CO2)6 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