Materials Data on CaH2CO4 by Materials Project

Abstract

CaCO3.H2O crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.41–2.58 Å. In the third Ca2+ site, Ca2+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing CaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.41–2.55 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom.