cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730711
title: Materials Data on LiCoPO4 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: 10.17188/1730712
title: Materials Data on CaCr2(PO4)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: 10.17188/1730713
title: Materials Data on Mn3V2Si3 by Materials Project

description: V2Mn3Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V3+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing VSi6 octahedra. The corner-sharing octahedral tilt angles are 39°. All V–Si bond lengths are 2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.39–2.54 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.38–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent V3+ and five Mn2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent V3+ and five Mn2+ atoms.
DOI: 10.17188/1730715
title: Materials Data on K3YbF6 by Materials Project

description: K3YbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent YbF6 octahedra. All K–F bond lengths are 3.29 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent YbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.48 Å. Yb3+ is bonded to six equivalent F1- atoms to form YbF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–F bond lengths are 2.16 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Yb3+ atom.
DOI: 10.17188/1730716
title: Materials Data on Ce4UC10 by Materials Project

description: UCe4C10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U4+ is bonded in a distorted q4 geometry to ten C+1.60- atoms. There are two shorter (2.44 Å) and eight longer (2.64 Å) U–C bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten C+1.60- atoms. There are a spread of Ce–C bond distances ranging from 2.44–2.76 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten C+1.60- atoms. There are a spread of Ce–C bond distances ranging from 2.47–2.77 Å. There are three inequivalent C+1.60- sites. In the first C+1.60- site, C+1.60- is bonded in a 2-coordinate geometry to two equivalent U4+, three Ce3+, and one C+1.60- atom. The C–C bond length is 1.34 Å. In the second C+1.60- site, C+1.60- is bonded in a 2-coordinate geometry to five Ce3+ and one C+1.60- atom. The C–C bond length is 1.30 Å. In the third C+1.60- site, C+1.60- is bonded in a 6-coordinate geometry to one U4+, four equivalent Ce3+, and one C+1.60- atom. The C–C bond length is 1.36 Å.
DOI: 10.17188/1730717
title: Materials Data on Ba16Ca2HC12N25O4 by Materials Project

description: Ba16Ca2C12N25HO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to six N3- and one O2- atom. There are three shorter (3.00 Å) and three longer (3.08 Å) Ba–N bond lengths. The Ba–O bond length is 2.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six N3- and one O2- atom. There are three shorter (2.87 Å) and three longer (3.13 Å) Ba–N bond lengths. The Ba–O bond length is 2.53 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.70–3.40 Å. The Ba–O bond length is 2.60 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to five N3-, one H1+, and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.80–3.20 Å. The Ba–H bond length is 2.92 Å. The Ba–O bond length is 2.56 Å. Ca2+ is bonded in an octahedral geometry to six N3- atoms. There are three shorter (2.44 Å) and three longer (2.50 Å) Ca–N bond lengths. There are two inequivalent C+3.83+ sites. In the first C+3.83+ site, C+3.83+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. In the second C+3.83+ site, C+3.83+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C+3.83+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C+3.83+ atom. In the third N3- site, N3- is bonded in an octahedral geometry to six equivalent Ba2+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+, one Ca2+, and one C+3.83+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one C+3.83+ atom. H1+ is bonded to six equivalent Ba2+ atoms to form HBa6 octahedra that share faces with two equivalent OBa4 tetrahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ba2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ atoms to form OBa4 tetrahedra that share a faceface with one HBa6 octahedra.
DOI: 10.17188/1730718
title: Materials Data on K2Fe2Co2C12N12O by Materials Project

description: K2O(Fe)2(Co(CN)6)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two iron molecules, one potassium monoxide molecule, and two Co(CN)6 clusters. In each Co(CN)6 cluster, Co2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 2.09–2.15 Å. There are six inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the sixth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Co2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom.
DOI: 10.17188/1730719
title: Materials Data on La3BeBiS7 by Materials Project

description: BeLa3BiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.14 Å) and one longer (2.18 Å) Be–S bond lengths. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.23 Å. Bi3+ is bonded to six equivalent S2- atoms to form face-sharing BiS6 octahedra. There are three shorter (2.74 Å) and three longer (2.86 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms.
DOI: 10.17188/1730722
title: Materials Data on Na2SrCa by Materials Project

description: Na2SrCa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2SrCa ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to one Sr and one Ca atom. The Na–Sr bond length is 3.76 Å. The Na–Ca bond length is 3.63 Å. Sr is bonded in a linear geometry to two equivalent Na atoms. Ca is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1730723
title: Materials Data on CrP4O11 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: 10.17188/1730724
title: Materials Data on Li5CoHO4 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: 10.17188/1730725
title: Materials Data on TbPO4 by Materials Project

description: TbPO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.55 Å. P5+ is bonded to six O2- atoms to form corner-sharing PO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.60–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent P5+ atoms.
DOI: 10.17188/1730727
title: Materials Data on AgBiSe2 by Materials Project

description: AgBiSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.95 Å) Ag–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.94 Å) and two longer (2.95 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form SeAg4Bi2 octahedra that share corners with six equivalent SeAg4Bi2 octahedra and edges with twelve SeAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730728
title: Materials Data on Li4MnCu3O8 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: 10.17188/1730729
title: Materials Data on CsTiCu3Se4 by Materials Project

description: CsCu3TiSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent TiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.11 Å. Ti4+ is bonded to four equivalent Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ti–Se bond lengths are 2.36 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TiSe4 tetrahedra. All Cu–Se bond lengths are 2.64 Å. Se2- is bonded to one Cs1+, one Ti4+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids.
DOI: 10.17188/1730730
title: Materials Data on Ca3Sn13Ir4 by Materials Project

description: Ca3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Ca–Ir bond lengths are 3.48 Å. There are four shorter (3.47 Å) and eight longer (3.48 Å) Ca–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ca, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1730731
title: Materials Data on Li2Mn4O5F3 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: 10.17188/1730732
title: Materials Data on TbLuIn2 by Materials Project

description: LuTbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.24 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.24 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tb atoms.
DOI: 10.17188/1730733
title: Materials Data on AlH10C3N by Materials Project

description: AlC2NH7CH3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules and four AlC2NH7 clusters. In each AlC2NH7 cluster, Al3+ is bonded to two equivalent N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two equivalent CH3N tetrahedra and an edgeedge with one AlH2N2 tetrahedra. There is one shorter (1.97 Å) and one longer (2.01 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.62 Å) Al–H bond length. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent AlH2N2 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded to two equivalent Al3+ and two C+3.33- atoms to form edge-sharing NAl2C2 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.
DOI: 10.17188/1730734
title: Materials Data on HoCuPb by Materials Project

description: HoCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing HoCu6Pb6 cuboctahedra. All Ho–Cu bond lengths are 3.24 Å. All Ho–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.65 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Cu atoms.
DOI: 10.17188/1730735
title: Materials Data on Mn3(OF2)2 by Materials Project

description: Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. Both Mn–O bond lengths are 2.19 Å. There are two shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.
DOI: 10.17188/1730736
title: Materials Data on PrSe2NO13 by Materials Project

description: PrSe2O9NO2O2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four hydroxylamine, n-hydroxy- molecules; and two PrSe2O9 sheets oriented in the (0, 0, 1) direction. In each PrSe2O9 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom.
DOI: 10.17188/1730738
title: Materials Data on U2ReB6 by Materials Project

description: U2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.62–2.78 Å. In the second U+4.50+ site, U+4.50+ is bonded in a 12-coordinate geometry to one U+4.50+ and twelve B2- atoms. The U–U bond length is 2.52 Å. There are a spread of U–B bond distances ranging from 2.61–2.72 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six U+4.50+ and two B2- atoms. Both B–B bond lengths are 1.69 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent U+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.82 Å. In the sixth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms.
DOI: 10.17188/1730739
title: Materials Data on P2O5 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: 10.17188/1730740
title: Materials Data on Li10Cr3P6(O4F)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