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Title: Materials Data on CaZn2(PO5)2 by Materials Project

Abstract

CaZn2(PO5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.98 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.99 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are six 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 1.94–2.00 Å. In the third Zn site, Zn is bondedmore » 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. In the fourth 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. In the fifth 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. In the sixth 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. There are six 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 1.54–1.59 Å. In the third 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 1.54–1.60 Å. In the fourth 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 fifth 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 1.54–1.59 Å. In the sixth 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 thirty inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the eighth 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 ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Zn, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twentieth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182704
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaZn2(PO5)2; Ca-O-P-Zn
OSTI Identifier:
1675394
DOI:
https://doi.org/10.17188/1675394

Citation Formats

The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1675394.
The Materials Project. Materials Data on CaZn2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1675394
The Materials Project. 2019. "Materials Data on CaZn2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1675394. https://www.osti.gov/servlets/purl/1675394. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1675394,
title = {Materials Data on CaZn2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZn2(PO5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.98 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.99 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are six 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 1.94–2.00 Å. In the third 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. In the fourth 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. In the fifth 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. In the sixth 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. There are six 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 1.54–1.59 Å. In the third 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 1.54–1.60 Å. In the fourth 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 fifth 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 1.54–1.59 Å. In the sixth 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 thirty inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the eighth 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 ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Zn, and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twentieth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom.},
doi = {10.17188/1675394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}