Title: Materials Data on Ca22H51Rh11 by Materials Project

Abstract

Ca22Rh11H51 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.64 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.61 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.62 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.62 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.61 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.62 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eightmore » H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.61 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.59 Å. In the ninth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.51–2.61 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.62 Å. In the eleventh Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.51–2.61 Å. In the twelfth Ca site, Ca is bonded in a distorted q6 geometry to nine H atoms. There are a spread of Ca–H bond distances ranging from 2.50–2.59 Å. In the thirteenth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.51–2.61 Å. In the fourteenth Ca site, Ca is bonded in a 11-coordinate geometry to eleven H atoms. There are a spread of Ca–H bond distances ranging from 2.49–2.66 Å. In the fifteenth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.51–2.61 Å. In the sixteenth Ca site, Ca is bonded in a distorted q6 geometry to eleven H atoms. There are a spread of Ca–H bond distances ranging from 2.47–2.62 Å. In the seventeenth Ca site, Ca is bonded to twelve H atoms to form CaH12 cuboctahedra that share corners with six equivalent CaH12 cuboctahedra, faces with three equivalent RhH6 octahedra, and a faceface with one RhH5 square pyramid. There are a spread of Ca–H bond distances ranging from 2.47–2.61 Å. In the eighteenth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.50–2.66 Å. In the nineteenth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.48–2.65 Å. In the twentieth Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.46–2.66 Å. In the twenty-first Ca site, Ca is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Ca–H bond distances ranging from 2.51–2.66 Å. In the twenty-second Ca site, Ca is bonded in a 9-coordinate geometry to nine H atoms. There are a spread of Ca–H bond distances ranging from 2.48–2.65 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.73 Å. In the second Rh site, Rh is bonded in a rectangular see-saw-like geometry to four H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.72 Å. In the third Rh site, Rh is bonded in a rectangular see-saw-like geometry to four H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.73 Å. In the fourth Rh site, Rh is bonded in a rectangular see-saw-like geometry to four H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.74 Å. In the fifth Rh site, Rh is bonded in a square pyramidal geometry to five H atoms. There are a spread of Rh–H bond distances ranging from 1.68–1.79 Å. In the sixth Rh site, Rh is bonded in a rectangular see-saw-like geometry to four H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.73 Å. In the seventh Rh site, Rh is bonded to five H atoms to form RhH5 square pyramids that share a faceface with one CaH12 cuboctahedra. There is four shorter (1.69 Å) and one longer (1.79 Å) Rh–H bond length. In the eighth Rh site, Rh is bonded to six H atoms to form RhH6 octahedra that share faces with three equivalent CaH12 cuboctahedra. There is three shorter (1.70 Å) and three longer (1.71 Å) Rh–H bond length. In the ninth Rh site, Rh is bonded in a square pyramidal geometry to five H atoms. There are a spread of Rh–H bond distances ranging from 1.69–1.79 Å. In the tenth Rh site, Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.79 Å) Rh–H bond length. In the eleventh Rh site, Rh is bonded in a square pyramidal geometry to five H atoms. There are a spread of Rh–H bond distances ranging from 1.68–1.78 Å. There are fifty-one inequivalent H sites. In the first H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the second H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the third H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the fourth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the fifth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the sixth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the seventh H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the eighth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the ninth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the tenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the eleventh H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twelfth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the fourteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the fifteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the sixteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the seventeenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the eighteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the nineteenth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twentieth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-first H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-second H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-third H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-fourth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-fifth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-sixth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-seventh H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-eighth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the twenty-ninth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirtieth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-first H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-second H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-third H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-fourth H site, H is bonded to four Ca and one Rh atom to form a mixture of distorted edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-fifth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-sixth H site, H is bonded to four Ca and one Rh atom to form a mixture of distorted edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-seventh H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-eighth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the thirty-ninth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the fortieth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-first H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-second H site, H is bonded to four Ca and one Rh atom to form a mixture of distorted edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-third H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-fourth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-fifth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh square pyramids. In the forty-sixth H site, H is bonded to four Ca and one Rh atom to form a mixture of edge, face, and corner-sharing HCa4Rh squa« less

Authors:

The Materials Project

Publication Date:

Wed Nov 06 00:00:00 EST 2013

Other Number(s):

mp-685437

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; Ca22H51Rh11; Ca-H-Rh

OSTI Identifier:

1284176

DOI:

https://doi.org/10.17188/1284176