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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(AsO4)4 by Materials Project

Cd(AsO4)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cd(AsO4)4 ribbon oriented in the (1, 0, 0) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.34 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 a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. 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 120 degrees geometry to one Cd and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(AsO5)4 by Materials Project

Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 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 three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2AsO4F by Materials Project

Cd2AsO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent CdO4F2 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Cd–O bond distances ranging from 2.24–2.40 Å. There are one shorter (2.30 Å) and one longer (2.61 Å) Cd–F bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CdO4F2 octahedra that share corners with two equivalent CdO4F2 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, edges with two equivalent CdO4F2 octahedra, and edges with two equivalent CdO4F2 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.25–2.36 Å. There are one shorter (2.33 Å) and one longer (2.49 Å) Cd–F bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO4F2 octahedra and corners with four equivalent CdO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one As5+ atom. F1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdAs2O7 by Materials Project

SrCdAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.21 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.51 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Cd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cd2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdAs2O7 by Materials Project

BaCdAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Cd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Cd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cd2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd15As9Cl2O37 by Materials Project

Cd15As9O37Cl2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.33–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three CdClO5 pentagonal pyramids, corners with six AsO4 tetrahedra, and faces with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. In the third Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. In the fifth Cd site, Cd is bonded to five O and one Cl atom to form distorted CdClO5 pentagonal pyramids that share corners with eight CdO6 pentagonal pyramids, corners with three AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. The Cd–Cl bond length is 2.70 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdClO5 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with seven CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the second O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Cd and one As atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Cd and one As atom. In the tenth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Cd and one As atom. In the twelfth O site, O is bonded to three Cd and one As atom to form distorted edge-sharing OCd3As tetrahedra. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Cd atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Cd atoms.

36 MATERIALS SCIENCE↗