cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680572
title: Materials Data on Cs3Ag(AsSe2)4 by Materials Project

description: Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.
DOI: 10.17188/1680573
title: Materials Data on Ce3(Al3Os)4 by Materials Project

description: Ce3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Ce–Os bond lengths are 3.39 Å. There are a spread of Ce–Al bond distances ranging from 2.98–3.24 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Ce and two equivalent Os atoms to form distorted corner-sharing AlCe3Os2 trigonal bipyramids.
DOI: 10.17188/1680574
title: Materials Data on LuCuPbSe3 by Materials Project

description: LuCuPbSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.82 Å) and four longer (2.83 Å) Lu–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.52 Å) Cu–Se bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.15–3.62 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.
DOI: 10.17188/1680575
title: Materials Data on LiNi(PO3)4 by Materials Project

description: LiNi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.16 Å) Li–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.11 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom.
DOI: 10.17188/1680576
title: Materials Data on MnHO2 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: 10.17188/1680577
title: Materials Data on Rb2TaAgCl6 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: 10.17188/1680578
title: Materials Data on Mg2Mn3CrS8 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: 10.17188/1680579
title: Materials Data on Y2NiRu3 by Materials Project

description: Y2Ru3Ni is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to nine equivalent Ru and three equivalent Ni atoms. There are six shorter (3.08 Å) and three longer (3.12 Å) Y–Ru bond lengths. All Y–Ni bond lengths are 3.08 Å. Ru is bonded to six equivalent Y, four equivalent Ru, and two equivalent Ni atoms to form RuY6Ni2Ru4 cuboctahedra that share corners with four equivalent NiY6Ru6 cuboctahedra, corners with fourteen equivalent RuY6Ni2Ru4 cuboctahedra, edges with six equivalent RuY6Ni2Ru4 cuboctahedra, faces with six equivalent NiY6Ru6 cuboctahedra, and faces with twelve equivalent RuY6Ni2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.63 Å. Both Ru–Ni bond lengths are 2.65 Å. Ni is bonded to six equivalent Y and six equivalent Ru atoms to form NiY6Ru6 cuboctahedra that share corners with six equivalent NiY6Ru6 cuboctahedra, corners with twelve equivalent RuY6Ni2Ru4 cuboctahedra, edges with six equivalent NiY6Ru6 cuboctahedra, and faces with eighteen equivalent RuY6Ni2Ru4 cuboctahedra.
DOI: 10.17188/1680580
title: Materials Data on Yb2S3 by Materials Project

description: Yb2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.72–2.93 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form a mixture of edge and face-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.75–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb3+ atoms to form distorted edge-sharing SYb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Yb3+ and one S2- atom. The S–S bond length is 2.13 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Yb3+ and one S2- atom.
DOI: 10.17188/1680581
title: Materials Data on Li2Pr2Ge3 by Materials Project

description: Li2Pr2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Ge atoms to form a mixture of distorted face, edge, and corner-sharing LiPr3Ge4 tetrahedra. There are one shorter (3.15 Å) and two longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.60–2.76 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Ge atoms. There are five shorter (3.17 Å) and four longer (3.35 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.21 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.
DOI: 10.17188/1680582
title: Materials Data on Sr2UCoO6 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: 10.17188/1680584
title: Materials Data on NaCoO2 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: 10.17188/1680585
title: Materials Data on LiCoBO3 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: 10.17188/1680586
title: Materials Data on LuSeO3F by Materials Project

description: LuSeO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing LuO5F2 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.22–2.35 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Lu–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1680587
title: Materials Data on Li2MgTl by Materials Project

description: Li2MgTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.97 Å. In the second Li site, Li is bonded to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Mg–Tl bond lengths are 2.97 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1680588
title: Materials Data on Np3Se5 by Materials Project

description: Np3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Np+3.33+ sites. In the first Np+3.33+ site, Np+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Np–Se bond distances ranging from 2.91–3.12 Å. In the second Np+3.33+ site, Np+3.33+ is bonded to seven Se2- atoms to form distorted edge-sharing NpSe7 pentagonal bipyramids. There are a spread of Np–Se bond distances ranging from 2.79–2.96 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Np+3.33+ atoms to form distorted SeNp4 trigonal pyramids that share corners with six SeNp5 square pyramids, corners with two equivalent SeNp5 trigonal bipyramids, corners with six equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, and an edgeedge with one SeNp4 trigonal pyramid. In the second Se2- site, Se2- is bonded to five Np+3.33+ atoms to form SeNp5 square pyramids that share corners with four equivalent SeNp5 square pyramids, corners with five equivalent SeNp5 trigonal bipyramids, corners with eight equivalent SeNp4 trigonal pyramids, edges with three SeNp5 square pyramids, edges with two equivalent SeNp5 trigonal bipyramids, edges with two equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid. In the third Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 trigonal bipyramids that share corners with six SeNp5 square pyramids, corners with four equivalent SeNp5 trigonal bipyramids, corners with four equivalent SeNp4 trigonal pyramids, edges with six SeNp5 square pyramids, and edges with four equivalent SeNp4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to five Np+3.33+ atoms to form distorted SeNp5 square pyramids that share corners with eight SeNp5 square pyramids, a cornercorner with one SeNp5 trigonal bipyramid, corners with four equivalent SeNp4 trigonal pyramids, an edgeedge with one SeNp5 square pyramid, edges with four equivalent SeNp5 trigonal bipyramids, edges with four equivalent SeNp4 trigonal pyramids, and a faceface with one SeNp5 square pyramid.
DOI: 10.17188/1680589
title: Materials Data on Y2As7Rh12 by Materials Project

description: Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.
DOI: 10.17188/1680590
title: Materials Data on YZnPd2 by Materials Project

description: YPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 2.88 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.88 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1680591
title: Materials Data on Sr3IrN3 by Materials Project

description: Sr3IrN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.91 Å. Ir3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ir–N bond lengths are 1.91 Å. N3- is bonded to five equivalent Sr2+ and one Ir3+ atom to form a mixture of distorted edge and corner-sharing NSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 13–49°.
DOI: 10.17188/1680592
title: Materials Data on LiBC by Materials Project

description: LiBC crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two BC1 ribbons oriented in the (0, 0, 1) direction and one Li ribbon oriented in the (0, 0, 1) direction. In each BC1 ribbon, B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. C4- is bonded in a linear geometry to two equivalent B3+ atoms. In the Li ribbon, Li1+ is bonded in a linear geometry to two equivalent Li1+ atoms. Both Li–Li bond lengths are 1.49 Å.
DOI: 10.17188/1680593
title: Materials Data on LiMnF4 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: 10.17188/1680594
title: Materials Data on DyNbO4 by Materials Project

description: DyNbO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.52 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1680595
title: Materials Data on Er5SbAu2 by Materials Project

description: Er5Au2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Au and two equivalent Sb atoms to form corner-sharing ErSb2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Er–Au bond lengths are 3.13 Å. Both Er–Sb bond lengths are 3.23 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Sb atoms. All Er–Au bond lengths are 3.00 Å. Both Er–Sb bond lengths are 3.34 Å. Au is bonded in a 8-coordinate geometry to eight Er atoms. Sb is bonded in a distorted q6 geometry to ten Er atoms.
DOI: 10.17188/1680596
title: Materials Data on Ba2CrN3 by Materials Project

description: Ba2CrN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share corners with four equivalent BaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent BaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.83–2.95 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent BaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.75–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one Cr5+ atom.
DOI: 10.17188/1680597
title: Materials Data on Rb6U2Mo4O21 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