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DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. All Ca–Si bond lengths are 2.93 Å. The Ca–Br bond length is 3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–76°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 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 to four equivalent Si4- and two equivalent Br1- atoms to form CaSi4Br2 octahedra that share corners with four equivalent CaSi4Br2 octahedra, corners with two equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 3.03 Å. Both Ca–Br bond lengths are 3.55 Å. In the second Ca2+ site, Ca2+ is bonded to one Si4- and five equivalent Br1- atoms to form distorted CaSiBr5 pentagonal pyramids that share a cornercorner with one CaSi4Br2 octahedra, corners with five equivalent CaSiBr5 pentagonal pyramids, edges with four equivalent CaSi4Br2 octahedra, and edges with eight equivalent CaSiBr5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. The Ca–Si bond length is 2.76 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Ca–Br bond lengths. Si4- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SiCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with twelve equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and faces with two equivalent CaSi3Br3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ca–Br bond lengths are 3.15 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with six equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with six equivalent CaSi3Br3 octahedra, a faceface with one CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. All Ca–Si bond lengths are 2.95 Å. All Ca–Br bond lengths are 3.23 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted SiCa6 pentagonal pyramids that share corners with six equivalent BrCa6 pentagonal pyramids, edges with six equivalent SiCa6 pentagonal pyramids, and edges with six equivalent BrCa6 pentagonal pyramids. Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 pentagonal pyramids, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 pentagonal pyramids, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 pentagonal pyramid.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Ca–Si bond lengths are 2.88 Å. There are two shorter (3.01 Å) and two longer (3.37 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to two equivalent Si4- and four equivalent Br1- atoms to form a mixture of edge and corner-sharing CaSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ca–Si bond lengths are 2.96 Å. All Ca–Br bond lengths are 3.28 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with two equivalent SiCa6 octahedra, and edges with ten equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with two equivalent SiCa6 octahedra, corners with four equivalent BrCa6 octahedra, edges with five equivalent SiCa6 octahedra, and edges with seven equivalent BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form distorted CaBr6 pentagonal pyramids that share corners with nine CaSi3Br3 octahedra, edges with three equivalent CaSi3Br3 octahedra, edges with six equivalent CaBr6 pentagonal pyramids, and a faceface with one CaSi3Br3 octahedra. The corner-sharing octahedra tilt angles range from 3–44°. There are three shorter (3.11 Å) and three longer (3.13 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with six equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and a faceface with one CaBr6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.31 Å. In the third Ca2+ site, Ca2+ is bonded to three equivalent Si4- and three equivalent Br1- atoms to form CaSi3Br3 octahedra that share corners with three equivalent CaSi3Br3 octahedra, corners with three equivalent CaBr6 pentagonal pyramids, edges with nine CaSi3Br3 octahedra, and edges with three equivalent CaBr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. All Ca–Si bond lengths are 2.91 Å. All Ca–Br bond lengths are 3.25 Å. Si4- is bonded to six Ca2+ atoms to form SiCa6 octahedra that share corners with three equivalent BrCa6 octahedra, corners with three equivalent BrCa6 pentagonal pyramids, edges with three equivalent BrCa6 octahedra, edges with six equivalent SiCa6 octahedra, and edges with three equivalent BrCa6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Ca2+ atoms to form distorted BrCa6 pentagonal pyramids that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 octahedra, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 pentagonal pyramids, and a faceface with one BrCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the second Br1- site, Br1- is bonded to six Ca2+ atoms to form BrCa6 octahedra that share corners with three equivalent SiCa6 octahedra, corners with six equivalent BrCa6 pentagonal pyramids, edges with three equivalent SiCa6 octahedra, edges with six equivalent BrCa6 octahedra, and a faceface with one BrCa6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca2SiCaBr2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca2Si sheet oriented in the (0, 0, 1) direction and one CaBr2 sheet oriented in the (0, 0, 1) direction. In the Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.92 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In the CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3SiBr2 by Materials Project

Ca2SiCaBr2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2Si sheets oriented in the (0, 0, 1) direction and three CaBr2 sheets oriented in the (0, 0, 1) direction. In each Ca2Si sheet, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. All Ca–Si bond lengths are 2.90 Å. Si4- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing SiCa6 octahedra. In each CaBr2 sheet, Ca2+ is bonded to six equivalent Br1- atoms to form edge-sharing CaBr6 octahedra. All Ca–Br bond lengths are 3.00 Å. Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗