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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2BClO3 by Materials Project

Ca2BO3Cl 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 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O19Cl2O2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Ca3B5O19Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3B5O19Cl2 sheet, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.77 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 2.18–2.69 Å. In the third 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 2.25–2.59 Å. There are five 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 in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 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 1.32–1.43 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.47 Å. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.27 Å. The O–Cl bond length is 1.89 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5ClO10 by Materials Project

Ca2B5O10Cl crystallizes in the triclinic P1 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 seven O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. The Ca–Cl bond length is 3.23 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. There are five inequivalent B sites. In the first 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 1.46–1.50 Å. 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 1.44–1.54 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 1.45–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth 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 1.37–1.39 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Cl atom. The O–Cl bond length is 1.68 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. Cl is bonded in a distorted single-bond geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2B5ClO9 by Materials Project

Ca2B5O9Cl crystallizes in the orthorhombic Pnn2 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 six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are one shorter (2.89 Å) and one longer (3.08 Å) Ca–Cl bond lengths. 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 2.45–2.88 Å. There are one shorter (2.94 Å) and one longer (3.01 Å) Ca–Cl bond lengths. There are five 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 1.47–1.49 Å. In the second 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. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.45 Å) and three longer (1.49 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 1.45–1.51 Å. There are nine 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 bent 120 degrees 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 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 two 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 distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. 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 Ca2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5Cl2O21 by Materials Project

Ca3B5O21Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Ca3B5O21Cl2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.68 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.14–2.64 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.11–2.76 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B site, B is bonded in a distorted tetrahedral geometry to four O atoms. There is three shorter (1.45 Å) and one longer (1.47 Å) B–O bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.47 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one B, and one O atom. The O–O bond length is 1.56 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.25 Å. The O–Cl bond length is 1.99 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗