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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KGe2BO6 by Materials Project

KBGe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.31 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ge3(BO5)2 by Materials Project

K2Ge3(BO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three BO4 tetrahedra. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one B3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeB4O11 by Materials Project

K2B4GeO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 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 a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Ge atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Ge atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two B atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms.

36 MATERIALS SCIENCE↗