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Title: Materials Data on CaUCu(PO7)2 by Materials Project

Abstract

CaUCu(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first 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 2.35–2.65 Å. In the second 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 2.35–2.66 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 2.35–2.65 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third Umore » site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the third Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fifty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–Ca bond length is 2.50 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–P bond length is 1.60 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–Ca bond length is 2.44 Å. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–P bond length is 1.53 Å. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.62 Å. The O–U bond length is 2.33 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. The O–U bond length is 2.28 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.51 Å. The O–U bond length is 2.39 Å. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-sixth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-eighth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. The O–Ca bond length is 2.65 Å. In the fortieth O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-first O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-eighth O site, O is bonded in a single-bond geometry to one Ca atom. The O–Ca bond length is 2.55 Å. In the forty-ninth O site, O is bonded in a single-bond geometry to one U atom. In the fiftieth O site, O is bonded in a single-bond geometry to one U atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198907
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; CaUCu(PO7)2; Ca-Cu-O-P-U
OSTI Identifier:
1685170
DOI:
https://doi.org/10.17188/1685170

Citation Formats

The Materials Project. Materials Data on CaUCu(PO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685170.
The Materials Project. Materials Data on CaUCu(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685170
The Materials Project. 2020. "Materials Data on CaUCu(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685170. https://www.osti.gov/servlets/purl/1685170. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685170,
title = {Materials Data on CaUCu(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaUCu(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first 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 2.35–2.65 Å. In the second 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 2.35–2.66 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 2.35–2.65 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.78–2.43 Å. In the third Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded in a distorted square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.87 Å) Cu–O bond length. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fifty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.35 Å. The O–U bond length is 2.49 Å. The O–P bond length is 1.55 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–Ca bond length is 2.50 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Cu, and one P atom. The O–P bond length is 1.60 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–Ca bond length is 2.44 Å. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one P atom. The O–P bond length is 1.53 Å. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.62 Å. The O–U bond length is 2.33 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. The O–U bond length is 2.28 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. The O–Ca bond length is 2.51 Å. The O–U bond length is 2.39 Å. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one P atom. In the twenty-ninth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the thirty-sixth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-seventh O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-eighth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one Ca and one Cu atom. The O–Ca bond length is 2.65 Å. In the fortieth O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-first O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-second O site, O is bonded in a single-bond geometry to one Cu atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one U atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-eighth O site, O is bonded in a single-bond geometry to one Ca atom. The O–Ca bond length is 2.55 Å. In the forty-ninth O site, O is bonded in a single-bond geometry to one U atom. In the fiftieth O site, O is bonded in a single-bond geometry to one U atom.},
doi = {10.17188/1685170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}