Materials Data on K3ErH9(C3O7)2 by Materials Project

Abstract

K3ErH9(C3O7)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.55 Å. There are six inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+2.17+ site, C+2.17+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17+ atom. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one C+2.17+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one C+2.17+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C+2.17+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one C+2.17+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.17+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C+2.17+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.17+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.17+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one C+2.17+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one C+2.17+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one H1+ atom.