U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZnBP2H4NO8 by Materials Project
Abstract
ZnB(PO4)2NH4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one ZnB(PO4)2 framework. In the ZnB(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to onemore »
- Publication Date:
- Other Number(s):
- mp-24657
- 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; B-H-N-O-P-Zn; ZnBP2H4NO8; crystal structure
- OSTI Identifier:
- 1200181
- DOI:
- https://doi.org/10.17188/1200181
Citation Formats
Materials Data on ZnBP2H4NO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200181.
Materials Data on ZnBP2H4NO8 by Materials Project. United States. doi:https://doi.org/10.17188/1200181
2020.
"Materials Data on ZnBP2H4NO8 by Materials Project". United States. doi:https://doi.org/10.17188/1200181. https://www.osti.gov/servlets/purl/1200181. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1200181,
title = {Materials Data on ZnBP2H4NO8 by Materials Project},
abstractNote = {ZnB(PO4)2NH4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one ZnB(PO4)2 framework. In the ZnB(PO4)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1200181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}