DOI: 10.17188/1350566
title: Materials Data on Ca10Ge16(B2O17)3 by Materials Project

description: Ca10Ge16(B2O17)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.56 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.65 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.08 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.58 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.55 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.92 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the fourth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–1.95 Å. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the seventh Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.77 Å) and one longer (1.79 Å) Ge–O bond length. In the eighth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.78 Å) and one longer (1.83 Å) Ge–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ca and one B atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one B, and one Ge atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two equivalent Ge atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca and two Ge atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ge atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Ge atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca and two Ge atoms. In the twenty-sixth O site, O is bonded to two Ca, one B, and one Ge atom to form distorted edge-sharing OCa2GeB tetrahedra.