Materials Data on CaZn2(PO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1687661· OSTI ID:1687661

CaZn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca 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: 1687661
• Report Number(s): mp-1181992
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-P-Zn
CaZn2(PO5)2
crystal structure