DOI: 10.17188/1286175
title: Materials Data on KCaP3H4O11 by Materials Project

description: KCaP3H4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.76–3.30 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 2.66–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.49 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ca2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom.