cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732797
title: Materials Data on Bi4PPd15 by Materials Project

description: Pd15Bi4P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, three equivalent Bi, and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. All Pd–Bi bond lengths are 2.97 Å. The Pd–P bond length is 2.38 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are three shorter (2.83 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four equivalent Bi atoms. There are three shorter (2.83 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are three shorter (2.81 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Bi, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.66–3.03 Å. The Pd–Bi bond length is 2.97 Å. All Pd–P bond lengths are 2.75 Å. In the fifth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four Bi atoms. There are three shorter (2.78 Å) and one longer (2.80 Å) Pd–Pd bond lengths. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.19 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and six Bi atoms. There are three shorter (3.23 Å) and three longer (3.33 Å) Pd–Bi bond lengths. In the eighth Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. P is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1732798
title: Materials Data on Sr2CdHg by Materials Project

description: Sr2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgCd ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Hg and one Cd atom. The Sr–Hg bond length is 3.62 Å. The Sr–Cd bond length is 3.66 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Cd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1732799
title: Materials Data on Zn3Cu2(SiO4)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: 10.17188/1732802
title: Materials Data on Nb5Ge3 by Materials Project

description: Nb5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. There are four shorter (2.62 Å) and two longer (3.01 Å) Nb–Ge bond lengths. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.66–2.78 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Nb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom. The Ge–Ge bond length is 2.56 Å.
DOI: 10.17188/1732803
title: Materials Data on Li3FePCO7 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: 10.17188/1732804
title: Materials Data on Co3SbO8 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: 10.17188/1732805
title: Materials Data on NaNd2Se3 by Materials Project

description: NaNd2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.01 Å) Na–Se bond lengths. Nd+2.50+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent NdSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nd–Se bond distances ranging from 2.98–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1732806
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiMg2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Bi atoms. There are one shorter (3.30 Å) and two longer (3.37 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Bi atoms. There are two shorter (3.27 Å) and two longer (3.35 Å) Mg–Bi bond lengths. Bi is bonded in a 12-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1732807
title: Materials Data on HC9N10Cl7 by Materials Project

description: C6N7HCl4(CNCl)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,4,6-trichloro-1,3,5-triazin-1-ium molecules and four C6N7HCl4 clusters. In each C6N7HCl4 cluster, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1732809
title: Materials Data on Li5Fe(SiO4)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: 10.17188/1732810
title: Materials Data on TeSe(NO5)2 by Materials Project

description: Te(NO3)2Te(NO4)2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeO3 clusters, two Te(NO3)2 clusters, and two Te(NO4)2 clusters. In each SeO3 cluster, Se6+ is bonded in a trigonal planar geometry to three O2- atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each Te(NO3)2 cluster, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.33 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.25 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one N5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In each Te(NO4)2 cluster, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.67 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.10 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one O2- atom. The O–O bond length is 1.37 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1732811
title: Materials Data on Ba2YbCl7 by Materials Project

description: Ba2YbCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.40 Å. Yb3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.74–2.93 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two Ba2+ and one Yb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Yb3+ atom.
DOI: 10.17188/1732812
title: Materials Data on Cs2HgMoF6 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: 10.17188/1732813
title: Materials Data on Sr2Cu(ClO)2 by Materials Project

description: Sr2CuO2Cl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Cl bond lengths are 3.06 Å. Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. Both Cl–Sr bond lengths are 3.06 Å.
DOI: 10.17188/1732814
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing WN6 pentagonal pyramids. All W–N bond lengths are 2.10 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent W6+ and one N3- atom. The N–N bond length is 1.40 Å.
DOI: 10.17188/1732815
title: Materials Data on CsWF7 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: 10.17188/1732816
title: Materials Data on CsRb2InBr6 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: 10.17188/1732817
title: Materials Data on Cs3Tl2Br9 by Materials Project

description: Cs3Tl2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.02–4.06 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent TlBr6 octahedra. There are six shorter (3.95 Å) and six longer (4.02 Å) Cs–Br bond lengths. Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with three equivalent TlBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.97 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.
DOI: 10.17188/1732818
title: Materials Data on NbVCN by Materials Project

description: NbVCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent NbC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. All Nb–C bond lengths are 2.19 Å. All Nb–N bond lengths are 2.23 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent NbC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. All V–C bond lengths are 2.04 Å. All V–N bond lengths are 2.22 Å. C4- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form CNb3V3 octahedra that share corners with six equivalent NNb3V3 octahedra, edges with six equivalent CNb3V3 octahedra, and edges with six equivalent NNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. N3- is bonded to three equivalent Nb5+ and three equivalent V2+ atoms to form NNb3V3 octahedra that share corners with six equivalent CNb3V3 octahedra, edges with six equivalent CNb3V3 octahedra, and edges with six equivalent NNb3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.
DOI: 10.17188/1732819
title: Materials Data on Li32Ti13Cr3O48 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: 10.17188/1732820
title: Materials Data on RbCr3O8 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: 10.17188/1732822
title: Materials Data on Pr(BOs)4 by Materials Project

description: Pr(OsB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Os+0.75- atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) Pr–Os bond lengths. Os+0.75- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and four equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.14–2.18 Å. B is bonded in a 5-coordinate geometry to four equivalent Os+0.75- and one B atom. The B–B bond length is 1.78 Å.
DOI: 10.5519/qd.b4mtq56z
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.17188/1732823
title: Materials Data on K3Eu by Materials Project

description: K3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Eu atoms. All K–K bond lengths are 4.41 Å. All K–Eu bond lengths are 4.41 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1732824
title: Materials Data on KAl3H6(SO7)2 by Materials Project

description: KAl3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.91 Å) and six longer (3.02 Å) K–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.90 Å) and two longer (1.96 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Al3+, and one H1+ atom.
DOI: 10.5282/ubm/data.217
title: List of finds of AcrossBorders’ excavation in SAC5, Sai Island

description: Over the course of the ERC AcrossBorders project 2015–2017 campaigns in cemetery SAC5 on Sai Island in northern Sudan a considerable number of finds was made. The following list of finds illustrates the rich material discovered and is based on the original find lists created in the field.
DOI: 10.17188/1732825
title: Materials Data on Cr8O21 by Materials Project

description: Cr8O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Cr–O bond distances ranging from 1.67–1.81 Å. In the fourth Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form distorted corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Cr–O bond distances ranging from 1.67–1.85 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+5.25+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Cr+5.25+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.25+ atoms.
DOI: 10.17188/1732827
title: Materials Data on AmB4 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