DOI: 10.17188/1675394
title: Materials Data on CaZn2(PO5)2 by Materials Project

description: 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.