U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Zn(P3O14)2 by Materials Project
Abstract
Ba2Zn(PO4)6(O2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight oxygen molecules and one Ba2Zn(PO4)6 framework. In the Ba2Zn(PO4)6 framework, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.48 Å) Zn–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one P atom. In the second O site,more »
- Publication Date:
- Other Number(s):
- mp-1182747
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-O-P-Zn; Ba2Zn(P3O14)2; crystal structure
- OSTI Identifier:
- 1691414
- DOI:
- https://doi.org/10.17188/1691414
Citation Formats
Materials Data on Ba2Zn(P3O14)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691414.
Materials Data on Ba2Zn(P3O14)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691414
2020.
"Materials Data on Ba2Zn(P3O14)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691414. https://www.osti.gov/servlets/purl/1691414. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1691414,
title = {Materials Data on Ba2Zn(P3O14)2 by Materials Project},
abstractNote = {Ba2Zn(PO4)6(O2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight oxygen molecules and one Ba2Zn(PO4)6 framework. In the Ba2Zn(PO4)6 framework, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. Zn is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.48 Å) Zn–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.},
doi = {10.17188/1691414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 04:00:00 UTC 2020},
month = {Thu Apr 30 04:00:00 UTC 2020}
}