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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaSi2(BO4)2 by Materials Project

CaB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SiB2O7 by Materials Project

Ca2SiB2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SiB5O14 by Materials Project

Ca2B5SiO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first 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 2.42–2.60 Å. In the second 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 2.36–2.78 Å. There are five inequivalent B sites. In the first 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 equivalent SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.48 Å) B–O bond length. 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 SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth 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 SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca and two B atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiBO5 by Materials Project

CaBSiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Si3(BO4)5 by Materials Project

Ca4Si3(BO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first 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 2.41–2.63 Å. In the second 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 2.36–2.75 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 2.34–2.67 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 2.36–2.69 Å. There are five inequivalent B sites. In the first 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 SiO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. 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 SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 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 corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Ca, one B, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom.

36 MATERIALS SCIENCE↗