Materials Data on BaV2(PO7)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709752· OSTI ID:1709752

BaV2(PO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.73 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba, one V, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.26 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V 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: 1709752
• Report Number(s): mp-1182505
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-O-P-V
BaV2(PO7)2
crystal structure