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DOE OSTI2020

Materials Data on Ca(AsO3)2 by Materials Project

CaAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.40 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As2O7 by Materials Project

Ca2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.70 Å) and one longer (1.77 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4As2O by Materials Project

Ca4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm 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 five equivalent As3- and one O2- atom. There are one shorter (2.96 Å) and four longer (3.27 Å) Ca–As bond lengths. The Ca–O bond length is 2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ca–As bond lengths are 3.12 Å. Both Ca–O bond lengths are 2.28 Å. As3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AsO9)2 by Materials Project

(Ca3As2O17)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one oxygen molecule and one Ca3As2O17 framework. In the Ca3As2O17 framework, there are three 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 2.32–2.75 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 2.31–2.95 Å. In the third 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 2.25–2.78 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.97 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one As, and one O atom. The O–O bond length is 1.42 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsO4 by Materials Project

CaAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 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 2.40–2.71 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5As3O14 by Materials Project

Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 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 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atom to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsO6 by Materials Project

CaAsO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.69–1.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one As, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one Ca atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one As atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ca and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsO7 by Materials Project

CaAsO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.77 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one As, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsO5 by Materials Project

CaAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.27–2.97 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 2.27–2.96 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 2.27–2.96 Å. In the fourth 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 2.27–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the third As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the fourth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms.

36 MATERIALS SCIENCE↗