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Title: Materials Data on Ca8H3N4 by Materials Project

Abstract

Ca8N4H3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.18–2.66 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.40 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.67 Å. There are one shorter (2.42 Å) and one longer (2.71 Å) Ca–H bond lengths. In the fourth Ca site, Ca is bonded in a distorted see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.70 Å. The Ca–H bond length is 2.40 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to threemore » N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.66 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.18–2.66 Å. The Ca–H bond length is 2.69 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.64 Å. There are one shorter (2.43 Å) and one longer (2.73 Å) Ca–H bond lengths. In the ninth Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.41 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.65 Å. There are one shorter (2.43 Å) and one longer (2.72 Å) Ca–H bond lengths. In the eleventh Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.70 Å. There are one shorter (2.42 Å) and one longer (2.69 Å) Ca–H bond lengths. In the twelfth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.67 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the fourteenth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.67 Å. In the fifteenth Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.41 Å. In the sixteenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.65 Å. There are one shorter (2.43 Å) and one longer (2.72 Å) Ca–H bond lengths. There are twelve inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. The N–Ca bond length is 2.19 Å. In the fifth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. The N–Ca bond length is 2.69 Å. In the seventh N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the eighth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the ninth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. There are two shorter (2.42 Å) and two longer (2.66 Å) N–Ca bond lengths. In the tenth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the eleventh N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. There are two shorter (2.21 Å) and two longer (2.47 Å) N–Ca bond lengths. In the twelfth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. There are a spread of N–Ca bond distances ranging from 2.19–2.65 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a square co-planar geometry to four Ca atoms. In the second H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the third H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the fourth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the fifth H site, H is bonded in a square co-planar geometry to four Ca atoms. In the sixth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the seventh H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. The H–Ca bond length is 2.69 Å. In the eighth H site, H is bonded in a square co-planar geometry to four Ca atoms. In the ninth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. Both H–Ca bond lengths are 2.43 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-530696
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; Ca8H3N4; Ca-H-N
OSTI Identifier:
1263253
DOI:
https://doi.org/10.17188/1263253

Citation Formats

The Materials Project. Materials Data on Ca8H3N4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263253.
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The Materials Project. Materials Data on Ca8H3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1263253
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The Materials Project. 2014. "Materials Data on Ca8H3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1263253. https://www.osti.gov/servlets/purl/1263253. Pub date:Wed Mar 05 00:00:00 EST 2014
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@article{osti_1263253,
title = {Materials Data on Ca8H3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca8N4H3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.18–2.66 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.40 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.67 Å. There are one shorter (2.42 Å) and one longer (2.71 Å) Ca–H bond lengths. In the fourth Ca site, Ca is bonded in a distorted see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.70 Å. The Ca–H bond length is 2.40 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.66 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.18–2.66 Å. The Ca–H bond length is 2.69 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.20–2.64 Å. There are one shorter (2.43 Å) and one longer (2.73 Å) Ca–H bond lengths. In the ninth Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.41 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.65 Å. There are one shorter (2.43 Å) and one longer (2.72 Å) Ca–H bond lengths. In the eleventh Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.70 Å. There are one shorter (2.42 Å) and one longer (2.69 Å) Ca–H bond lengths. In the twelfth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.67 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. There are one shorter (2.43 Å) and one longer (2.69 Å) Ca–H bond lengths. In the fourteenth Ca site, Ca is bonded in a 4-coordinate geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.19–2.69 Å. The Ca–H bond length is 2.67 Å. In the fifteenth Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are a spread of Ca–N bond distances ranging from 2.21–2.66 Å. The Ca–H bond length is 2.41 Å. In the sixteenth Ca site, Ca is bonded in a 5-coordinate geometry to three N and two H atoms. There are a spread of Ca–N bond distances ranging from 2.19–2.65 Å. There are one shorter (2.43 Å) and one longer (2.72 Å) Ca–H bond lengths. There are twelve inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. The N–Ca bond length is 2.19 Å. In the fifth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. The N–Ca bond length is 2.69 Å. In the seventh N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the eighth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the ninth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. There are two shorter (2.42 Å) and two longer (2.66 Å) N–Ca bond lengths. In the tenth N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. In the eleventh N site, N is bonded to six Ca atoms to form distorted edge-sharing NCa6 octahedra. There are two shorter (2.21 Å) and two longer (2.47 Å) N–Ca bond lengths. In the twelfth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. There are a spread of N–Ca bond distances ranging from 2.19–2.65 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a square co-planar geometry to four Ca atoms. In the second H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the third H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the fourth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the fifth H site, H is bonded in a square co-planar geometry to four Ca atoms. In the sixth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. In the seventh H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. The H–Ca bond length is 2.69 Å. In the eighth H site, H is bonded in a square co-planar geometry to four Ca atoms. In the ninth H site, H is bonded in a distorted square co-planar geometry to four Ca atoms. Both H–Ca bond lengths are 2.43 Å.},
doi = {10.17188/1263253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}
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DOI: https://doi.org/10.17188/1263253

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