DOI: 10.17188/1705137
title: Materials Data on Ga6P8H56C14N7O32F by Materials Project

description: (CH3)6(CH3NH2)5(CH3)2NH2Ga6CP8NH5O32F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ethylammonium molecules; twelve methane molecules; ten methylammonium molecules; and one Ga6CP8NH5O32F sheet oriented in the (-1, 1, 1) direction. In the Ga6CP8NH5O32F sheet, there are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.85 Å. In the second Ga site, Ga is bonded to four O and one F atom to form distorted GaO4F trigonal pyramids that share corners with four PO4 tetrahedra and corners with two GaO4F trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. The Ga–F bond length is 2.47 Å. In the third Ga site, Ga is bonded to four O and one F atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one GaO4F trigonal bipyramid, and a cornercorner with one GaO4F trigonal pyramid. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. The Ga–F bond length is 2.07 Å. In the fourth Ga site, Ga is bonded to four O and one F atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one GaO4F trigonal bipyramid, and a cornercorner with one GaO4F trigonal pyramid. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. The Ga–F bond length is 2.22 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.84 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.85 Å. C is bonded in a 3-coordinate geometry to one N and two H atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO4F trigonal bipyramids and a cornercorner with one GaO4F trigonal pyramid. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO4 tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO4F trigonal bipyramid and corners with two equivalent GaO4F trigonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one GaO4F trigonal bipyramid, and a cornercorner with one GaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with two GaO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. N is bonded in a distorted tetrahedral geometry to one C and three H atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.65 Å. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one P and one H atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one P atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one P atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one P atom. In the thirty-first O site, O is bonded in a single-bond geometry to one P atom. In the thirty-second O site, O is bonded in a single-bond geometry to one P atom. F is bonded in a distorted trigonal non-coplanar geometry to three Ga atoms.