DOI: 10.17188/1323171
title: Materials Data on CaNiBiP2O9 by Materials Project

description: CaNiBiP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.99 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ni–O bond distances ranging from 2.09–2.20 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ni–O bond distances ranging from 2.09–2.20 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Ni3+, and one Bi3+ atom to form distorted corner-sharing OCaNi2Bi tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, two equivalent Ni3+, and one Bi3+ atom to form distorted corner-sharing OCaNi2Bi tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one P5+ atom.