Title: Materials Data on Ca4Mg13Zn29 by Materials Project

Abstract

Ca4Mg13Zn29 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.04–3.54 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to fourteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.04–3.53 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to four Mg and fourteen Zn atoms. There are two shorter (3.39 Å) and two longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 2.92–3.51 Å. In the fourth Ca site, Ca is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. All Ca–Mg bond lengths are 3.40 Å. There are a spread of Ca–Zn bond distances ranging from 2.93–3.51 Å. In the fifth Ca site, Ca is bonded in a 2-coordinate geometry to four Mg and fourteen Zn atoms. All Ca–Mg bond lengths are 3.39 Å. There are a spread of Ca–Zn bond distances rangingmore » from 2.92–3.51 Å. In the sixth Ca site, Ca is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. All Ca–Mg bond lengths are 3.39 Å. There are a spread of Ca–Zn bond distances ranging from 2.92–3.50 Å. There are fifteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.19 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.19 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.16 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.26 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.26 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.26 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.26 Å. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and ten Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.29 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.24 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.26 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and ten Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.24 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to two Ca, one Mg, and nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.70–2.99 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ca, one Mg, and nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.71–2.98 Å. In the eleventh Mg site, Mg is bonded in a 1-coordinate geometry to two Ca, one Mg, and nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.71–2.98 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ca, one Mg, and nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.70–2.98 Å. In the thirteenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and five Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.68–2.81 Å. In the fourteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.26 Å. There are a spread of Mg–Zn bond distances ranging from 3.03–3.26 Å. In the fifteenth Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.19 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with ten ZnCaMg6Zn5 cuboctahedra, edges with four ZnCaMg6Zn5 cuboctahedra, and faces with eight ZnCa2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.54–2.65 Å. In the second Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.65 Å. In the third Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with nine ZnCa2Mg4Zn6 cuboctahedra, edges with five ZnCaMg6Zn5 cuboctahedra, and faces with nine ZnCaMg6Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the fourth Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with eleven ZnCa2Mg4Zn6 cuboctahedra, edges with five ZnCaMg6Zn5 cuboctahedra, and faces with eleven ZnCaMg6Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.65 Å. In the fifth Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with nine ZnCa2Mg4Zn6 cuboctahedra, edges with three ZnCa2Mg4Zn6 cuboctahedra, and faces with nine ZnCaMg6Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.65 Å. In the sixth Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with nine ZnCa2Mg4Zn6 cuboctahedra, edges with three ZnCa2Mg4Zn6 cuboctahedra, and faces with nine ZnCaMg6Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.65 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to three Ca, two Mg, and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–2.84 Å. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to three Ca, two equivalent Mg, and five Zn atoms. There are two shorter (2.72 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Ca, two Mg, and five Zn atoms. There are two shorter (2.73 Å) and one longer (2.84 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Ca, two equivalent Mg, and five Zn atoms. There are two shorter (2.73 Å) and one longer (2.83 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 8-coordinate geometry to four Ca, three Mg, and one Zn atom. The Zn–Zn bond length is 2.54 Å. In the twelfth Zn site, Zn is bonded in a 8-coordinate geometry to four Ca, three Mg, and one Zn atom. The Zn–Zn bond length is 2.54 Å. In the thirteenth Zn site, Zn is bonded in a 12-coordinate geometry to one Ca, seven Mg, and four Zn atoms. All Zn–Zn bond lengths are 2.62 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to one Ca, seven Mg, and four Zn atoms. Both Zn–Zn bond lengths are 2.62 Å. In the fifteenth Zn site, Zn is bonded to one Ca, six Mg, and five Zn atoms to form distorted ZnCaMg6Zn5 cuboctahedra that share corners with twelve ZnCa2Mg4Zn6 cuboctahedra, edges with four ZnCa2Mg4Zn6 cuboctahedra, and faces with fourteen ZnCaMg6Zn5 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to one Ca, six Mg, and five Zn atoms to form distorted ZnCaMg6Zn5 cuboctahedra that share corners with twelve ZnCaMg6Zn5 cuboctahedra, edges with three ZnCaMg6Zn5 cuboctahedra, and faces with thirteen ZnCa2Mg4Zn6 cuboctahedra. There are one shorter (2.60 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded to one Ca, six Mg, and five Zn atoms to form distorted ZnCaMg6Zn5 cuboctahedra that share corners with ten ZnCaMg6Zn5 cuboctahedra, edges with five ZnMg8Zn4 cuboctahedra, and faces with fifteen ZnCaMg6Zn5 cuboctahedra. There are one shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the eighteenth Zn site, Zn is bonded to one Ca, six Mg, and five Zn atoms to form distorted ZnCaMg6Zn5 cuboctahedra that share corners with eight ZnCaMg6Zn5 cuboctahedra, edges with three ZnCa2Mg4Zn6 cuboctahedra, and faces with thirteen ZnCa2Mg4Zn6 cuboctahedra. There are one shorter (2.60 Å) and three longer (2.64 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form ZnCa2Mg4Zn6 cuboctahedra that share corners with six ZnCaMg6Zn5 cuboctahedra, edges with five ZnCa2Mg4Zn6 cuboctahedra, and faces with ten ZnCa2Mg4Zn6 cuboctahedra. In the twentieth Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form ZnCa2Mg4Zn6 cuboctahedra that share corners with five ZnCaMg6Zn5 cuboctahedra, edges with five ZnCa2Mg4Zn6 cuboctahedra, and faces with thirteen ZnCaMg6Zn5 cuboctahedra. In the twenty-first Zn site, Zn is bonded to two Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with seven ZnCaMg6Zn5 cuboctahedra, edges with five ZnCa2Mg4Zn6 cuboctahedra, and faces with ten ZnCa2Mg4Zn6 cuboctahedra. In the twenty-second Zn site, Zn is bonded to eight Mg and four Zn atoms to form ZnMg8Zn4 cuboctahedra that share corners with twelve ZnCa2Mg4Zn6 cuboctahedra, edges with six ZnCa2Mg4Zn6 cuboctahedra, and faces with fourteen ZnCaMg6Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.72 Å. In the twenty-third Zn site, Zn is bonded to eight Mg and four Zn atoms to form ZnMg8Zn4 cuboctahedra that share corners with fourteen ZnCaMg6Zn5 cuboctahedra, edges with six ZnCa2Mg4Zn6 cuboctahedra, and faces with fourteen ZnCaMg6Zn5 cuboctahedra. In the twenty-fourth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnCaMg6Zn5 cuboctahedra, edges with four ZnCaMg6Zn5 cuboctahedra, and faces with sixteen ZnCa2Mg4Zn6 cuboctahedra. Both Zn–Zn bond lengths are 2.78 Å. In the twenty-fifth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with twelve ZnCa2Mg4Zn6 cuboctahedra, edges with two equivalent ZnCa2Mg4Zn6 cuboctahedra, and faces with fourteen ZnCaMg6Zn5 cuboctahedra.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1228587

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; Ca4Mg13Zn29; Ca-Mg-Zn

OSTI Identifier:

1681412

DOI:

https://doi.org/10.17188/1681412