cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715420
title: Materials Data on Ho(CrFe5)2 by Materials Project

description: Ho(CrFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Ho–Cr bond lengths are 3.10 Å. There are a spread of Ho–Fe bond distances ranging from 3.00–3.19 Å. Cr is bonded in a 9-coordinate geometry to one Ho, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.23 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.69 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Cr, and eight Fe atoms. There are four shorter (2.40 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Ho, two equivalent Cr, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.
DOI: 10.17188/1715421
title: Materials Data on Ag4Te(NO3)2 by Materials Project

description: Ag4Te(NO3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one N1+, one Te6+, and one O2- atom. The Ag–N bond length is 2.07 Å. The Ag–Te bond length is 2.67 Å. The Ag–O bond length is 2.99 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to one N1+ and three equivalent O2- atoms. The Ag–N bond length is 2.24 Å. All Ag–O bond lengths are 2.59 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one Ag1+ atom. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ag1+ atoms. Te6+ is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a water-like geometry to one Ag1+ and one O2- atom.
DOI: 10.17188/1715423
title: Materials Data on Ce(CuSn)2 by Materials Project

description: CeCu2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.44 Å) Ce–Cu bond lengths. There are four shorter (3.37 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Cu atoms.
DOI: 10.17188/1715424
title: Materials Data on Sm2GaNi2 by Materials Project

description: Sm2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.90 Å) and four longer (3.01 Å) Sm–Ni bond lengths. There are two shorter (3.18 Å) and two longer (3.31 Å) Sm–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Sm, two equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.54 Å) and one longer (2.84 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.57 Å. Ga is bonded to eight equivalent Sm and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing GaSm8Ni4 cuboctahedra.
DOI: 10.17188/1715425
title: Materials Data on PmSmIr2 by Materials Project

description: SmPmIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sm–Ir bond lengths are 3.05 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.05 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.
DOI: 10.17188/1715426
title: Materials Data on FeOF 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: 10.17188/1715427
title: Materials Data on Ba(MnBi)2 by Materials Project

description: BaMn2Bi2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Ba–Bi bond lengths are 3.73 Å. Mn is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing MnBi4 tetrahedra. All Mn–Bi bond lengths are 2.82 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Mn atoms.
DOI: 10.17188/1715428
title: Materials Data on V3(HO2)4 by Materials Project

description: V3(HO2)4 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two V3(HO2)4 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.75–1.92 Å. In the second V4+ site, V4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.66–1.81 Å. In the third V4+ site, V4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. There are four 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one H1+ atom.
DOI: 10.17188/1715429
title: Materials Data on Er2TlZn by Materials Project

description: Er2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Er–Zn bond lengths are 3.16 Å. All Er–Tl bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1715431
title: Materials Data on Cr3Co3(TeO8)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: 10.17188/1715432
title: Materials Data on NdSnAu by Materials Project

description: NdAuSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are a spread of Nd–Au bond distances ranging from 3.20–3.37 Å. There are a spread of Nd–Sn bond distances ranging from 3.29–3.89 Å. Au is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Au, and one Sn atom. All Au–Au bond lengths are 2.81 Å. The Au–Sn bond length is 3.30 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd, one Au, and three equivalent Sn atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Sn–Sn bond lengths.
DOI: 10.17188/1715434
title: Materials Data on AlFe(WO4)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: 10.17188/1715435
title: Materials Data on HoSeI by Materials Project

description: IHoSe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two IHo clusters. In each IHo cluster, Ho3+ is bonded in a single-bond geometry to one I1- atom. The Ho–I bond length is 2.75 Å. I1- is bonded in a single-bond geometry to one Ho3+ atom.
DOI: 10.17188/1715436
title: Materials Data on Ga3Sn by Materials Project

description: Ga3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Ga–Ga bond lengths are 3.05 Å. All Ga–Sn bond lengths are 3.05 Å. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.
DOI: 10.17188/1715437
title: Materials Data on BaEr4Si5O17 by Materials Project

description: BaEr4Si5O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 pentagonal pyramids that share corners with six SiO4 tetrahedra, an edgeedge with one ErO6 octahedra, and edges with two equivalent ErO6 pentagonal pyramids. There are a spread of Er–O bond distances ranging from 2.22–2.34 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ErO6 octahedra, and an edgeedge with one ErO6 pentagonal pyramid. There are a spread of Er–O bond distances ranging from 2.19–2.38 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ErO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra, corners with three equivalent ErO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6 octahedra, corners with three equivalent ErO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Er3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Er3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Er3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Er3+, and one Si4+ atom.
DOI: 10.17188/1715438
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg and five equivalent Sn atoms. All Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Sn bond distances ranging from 3.10–3.25 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.31 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Mg–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1715439
title: Materials Data on Mn2FeWO6 by Materials Project

description: WMn2FeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.94 Å) and three longer (2.01 Å) W–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent WO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.16 Å) and three longer (2.34 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.39 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and edges with three equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–39°. There are three shorter (2.06 Å) and three longer (2.22 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one W6+, two Mn2+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OMn2FeW trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one W6+, two Mn2+, and one Fe2+ atom.
DOI: 10.17188/1715441
title: Materials Data on Mn5Si2 by Materials Project

description: Mn5Si2 is beta Plutonium-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Mn and five Si atoms. The Mn–Mn bond length is 2.64 Å. There are a spread of Mn–Si bond distances ranging from 2.43–2.64 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Mn and two equivalent Si atoms. There are one shorter (2.30 Å) and one longer (2.45 Å) Mn–Mn bond lengths. There are one shorter (2.30 Å) and one longer (2.37 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Mn and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.42 Å. Both Mn–Si bond lengths are 2.34 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent Mn and two equivalent Si atoms. There are two shorter (2.54 Å) and two longer (2.62 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.49 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and two Si atoms. The Mn–Mn bond length is 2.24 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to seven Mn atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1715442
title: Materials Data on LaMg by Materials Project

description: MgLa is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent La atoms. There are a spread of Mg–La bond distances ranging from 3.41–3.54 Å. La is bonded in a 8-coordinate geometry to eight equivalent Mg atoms.
DOI: 10.17188/1715443
title: Materials Data on Yb3PrS6 by Materials Project

description: Yb3PrS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.70–2.92 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS5 square pyramids and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Yb–S bond distances ranging from 2.60–3.02 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with eight SYb4 tetrahedra, corners with four equivalent SYb2Pr3 trigonal bipyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Pr3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one Pr3+ atom to form distorted SYb3Pr tetrahedra that share corners with seven SYb4 tetrahedra, a cornercorner with one SYb2Pr3 trigonal bipyramid, and edges with two equivalent SYb2Pr3 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of distorted corner and edge-sharing SYb4 tetrahedra. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. The S–S bond length is 2.13 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Pr3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Pr3+ atoms to form distorted SYb2Pr3 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SYb2Pr3 trigonal bipyramids.
DOI: 10.17188/1715444
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with nine equivalent NbO6 octahedra, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.14 Å) and three longer (2.35 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1715445
title: Materials Data on Se2NO6 by Materials Project

description: N2(SeO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonia molecules and two SeO3 ribbons oriented in the (0, 1, 0) direction. In each SeO3 ribbon, there are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal planar geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.55 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.10 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.41 Å. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Se and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1715447
title: Materials Data on Na5LiMn2O8 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: 10.17188/1715448
title: Materials Data on Cr14MoO24 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