Materials Data on BaP2(XeF5)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276832· OSTI ID:1276832

BaP2(XeF5)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two BaP2(XeF5)4 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) Xe–F bond lengths. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) Xe–F bond lengths. In the sixth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Xe–F bond lengths. In the seventh Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the eighth Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.22 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share a cornercorner with one PF6 octahedra and a faceface with one PF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.76–3.05 Å. There are four inequivalent P sites. In the first P site, P is bonded to six F atoms to form PF6 octahedra that share a cornercorner with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the second P site, P is bonded to six F atoms to form PF6 octahedra that share a faceface with one BaF12 cuboctahedra. There are a spread of P–F bond distances ranging from 1.61–1.67 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.69 Å. There are forty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fourth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Ba atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the seventeenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ba atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Ba and one P atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one P atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirtieth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-first F site, F is bonded in a single-bond geometry to one P atom. In the thirty-second F site, F is bonded in a single-bond geometry to one P atom. In the thirty-third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to one Xe and one Ba atom. In the thirty-fifth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-sixth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-seventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Ba atom. In the thirty-eighth F site, F is bonded in a single-bond geometry to one P atom. In the thirty-ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fortieth F site, F is bonded in a distorted single-bond geometry to one Ba and one P atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276832
• Report Number(s): mp-581294
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-F-P-Xe
BaP2(XeF5)4
crystal structure