Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ca(BO4)3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

31 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4CaB10(HO5)4 by Materials Project

Li4CaB10(HO5)4 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra and edges with three BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.44 Å) and two longer (1.52 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ca2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Ce2TiSi4(BO6)4 by Materials Project

Ca4Ce2TiSi4(BO6)4 is Esseneite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.18–2.72 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 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 a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- 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 1.40–1.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ce4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ce4+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ce4+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Ce4+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Ce4+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB3O8 by Materials Project

CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second 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 1.41–1.53 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 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgB6H12O17 by Materials Project

CaMgB6H12O17 crystallizes in the monoclinic P2/c 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 2.37–2.71 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.04 Å) and two longer (2.23 Å) Mg–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mg2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB4O7 by Materials Project

CaB4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.96 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 2.28–2.62 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MgB2H16(CO9)2 by Materials Project

Ca2MgB2H16(CO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2MgB2H16(CO9)2 sheet oriented in the (-1, 0, 2) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.11 Å) Mg–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Mg2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgB6(HO)22 by Materials Project

CaMgB6(H9O10)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one CaMgB6(H9O10)2 framework. In the CaMgB6(H9O10)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.54 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.13 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one B3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SiB5H5O14 by Materials Project

Ca2B5SiO9(OH)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. There are five inequivalent B3+ sites. In the first B3+ site, 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 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- 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 1.46–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.50 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2FeSi4BO16 by Materials Project

Ca2FeAl2BSi4O16 crystallizes in the triclinic P-1 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 2.21–2.95 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.53 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.54 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.09 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.03 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of B–O bond distances ranging from 1.41–1.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, one B3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MnAl2Si4BO15 by Materials Project

Ca2MnAl2BSi4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with four SiO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one CaO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.50 Å. Mn7+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CaO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.80–2.16 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two AlO6 octahedra, and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. B3- is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent CaO5 square pyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra, corners with two equivalent CaO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3-, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn7+, one B3-, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one B3-, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn7+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one B3- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MnAl2Si4BO16 by Materials Project

Ca2MnAl2BSi4O16 crystallizes in the triclinic P-1 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 2.30–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.64 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mn3+, one B3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ca2B16(H2O5)7 by Materials Project

(Li2CaB8H6O17)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Li2CaB8H6O17 framework. In the Li2CaB8H6O17 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one B3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5H2ClO10 by Materials Project

Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.47–2.54 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.79 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. The Ca–Cl bond length is 2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. The Ca–Cl bond length is 2.90 Å. There are fifteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗