Barriers to predictive high-throughput screening for spin-crossover
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Mejía-Rodríguez, Daniel (ORCID:0000000203502941)↗
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Results for “H-P”
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Materials Data on PH3 by Materials Project
PH3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one diphosphine molecule, two hydrogen molecules, one phosphine molecule, and one phosphine molecule.
36 MATERIALS SCIENCE↗
Materials Data on P3H by Materials Project
(P)6H2 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two dihydrogen molecules and one P framework. In the P framework, there are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four equivalent P+0.33- atoms to form a mixture of edge and corner-sharing PP4 tetrahedra. All P–P bond lengths are 2.48 Å. In the second P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to eight equivalent P+0.33- atoms.
36 MATERIALS SCIENCE↗