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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCaSi by Materials Project

SrCaSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent Si4- atoms to form distorted SrSi5 trigonal bipyramids that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with six equivalent CaSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.28–3.59 Å. Ca2+ is bonded to four equivalent Si4- atoms to form CaSi4 tetrahedra that share corners with eight equivalent CaSi4 tetrahedra, corners with eight equivalent SrSi5 trigonal bipyramids, edges with two equivalent CaSi4 tetrahedra, and edges with six equivalent SrSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.04–3.09 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sr2+ and four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on SrCaSi by Materials Project

SrCaSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent Ca2+ and four equivalent Si4- atoms to form distorted SrCa4Si4 tetrahedra that share corners with twelve equivalent SiSr4Ca6 tetrahedra, edges with twelve equivalent SrCa4Si4 tetrahedra, and faces with four equivalent SiSr4Ca6 tetrahedra. All Sr–Ca bond lengths are 3.15 Å. All Sr–Si bond lengths are 3.15 Å. Ca2+ is bonded in a 4-coordinate geometry to four equivalent Sr2+ and six equivalent Si4- atoms. All Ca–Si bond lengths are 3.64 Å. Si4- is bonded to four equivalent Sr2+ and six equivalent Ca2+ atoms to form SiSr4Ca6 tetrahedra that share corners with six equivalent SiSr4Ca6 tetrahedra, corners with twelve equivalent SrCa4Si4 tetrahedra, faces with four equivalent SrCa4Si4 tetrahedra, and faces with twelve equivalent SiSr4Ca6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.30 Å) Sr–Si bond lengths. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent CaSi12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.29 Å) Ca–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Ca, and three Si atoms. Both Si–Sr bond lengths are 3.16 Å. Both Si–Si bond lengths are 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Ca, and three Si atoms. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9CaSi6 by Materials Project

Sr9CaSi6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.23–3.44 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Si atoms. All Sr–Si bond lengths are 3.29 Å. Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.22 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Sr, one Ca, and one Si atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3Si4 by Materials Project

SrCa3Si4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sr–Si bond distances ranging from 3.16–3.27 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are five shorter (3.13 Å) and two longer (3.19 Å) Ca–Si bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.33 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Ca–Si bond distances ranging from 3.12–3.17 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to one Sr2+, six Ca2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Sr2+, five Ca2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Sr2+, three Ca2+, and two equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(CaSi3)2 by Materials Project

Sr(CaSi3)2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded to six Si atoms to form distorted SrSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. All Sr–Si bond lengths are 3.13 Å. Ca is bonded to six Si atoms to form distorted CaSi6 octahedra that share edges with two equivalent SrSi6 octahedra and edges with four equivalent CaSi6 octahedra. There are a spread of Ca–Si bond distances ranging from 3.04–3.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sr, one Ca, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ca and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to one Sr, two equivalent Ca, and three Si atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sr5Ca3Si4 by Materials Project

Sr5Ca3Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five Si4- atoms to form distorted SrSi5 trigonal bipyramids that share corners with four equivalent SrSi5 square pyramids, corners with three equivalent SrSi4 tetrahedra, corners with five CaSi4 tetrahedra, edges with two equivalent SrSi5 square pyramids, an edgeedge with one SrSi4 tetrahedra, edges with five CaSi4 tetrahedra, and edges with two equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.23–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to five Si4- atoms to form distorted SrSi5 square pyramids that share corners with three equivalent SrSi4 tetrahedra, corners with five CaSi4 tetrahedra, corners with four equivalent SrSi5 trigonal bipyramids, edges with two equivalent SrSi5 square pyramids, an edgeedge with one SrSi4 tetrahedra, edges with five CaSi4 tetrahedra, and edges with two equivalent SrSi5 trigonal bipyramids. There are a spread of Sr–Si bond distances ranging from 3.27–3.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.67 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sr–Si bond distances ranging from 3.36–3.68 Å. In the fifth Sr2+ site, Sr2+ is bonded to four Si4- atoms to form SrSi4 tetrahedra that share corners with three equivalent SrSi5 square pyramids, corners with two equivalent SrSi4 tetrahedra, corners with six CaSi4 tetrahedra, corners with three equivalent SrSi5 trigonal bipyramids, an edgeedge with one SrSi5 square pyramid, edges with two equivalent CaSi4 tetrahedra, and an edgeedge with one SrSi5 trigonal bipyramid. There are a spread of Sr–Si bond distances ranging from 3.13–3.20 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four Si4- atoms to form CaSi4 tetrahedra that share corners with three equivalent SrSi5 square pyramids, corners with two equivalent SrSi4 tetrahedra, corners with six CaSi4 tetrahedra, corners with three equivalent SrSi5 trigonal bipyramids, an edgeedge with one SrSi5 square pyramid, edges with two equivalent CaSi4 tetrahedra, and an edgeedge with one SrSi5 trigonal bipyramid. There are a spread of Ca–Si bond distances ranging from 3.05–3.12 Å. In the second Ca2+ site, Ca2+ is bonded to four Si4- atoms to form CaSi4 tetrahedra that share corners with two equivalent SrSi5 square pyramids, corners with eight CaSi4 tetrahedra, edges with two equivalent SrSi5 square pyramids, edges with two equivalent SrSi4 tetrahedra, and edges with two equivalent SrSi5 trigonal bipyramids. There are three shorter (3.10 Å) and one longer (3.14 Å) Ca–Si bond lengths. In the third Ca2+ site, Ca2+ is bonded to four Si4- atoms to form CaSi4 tetrahedra that share corners with four equivalent SrSi4 tetrahedra, corners with four CaSi4 tetrahedra, corners with two equivalent SrSi5 trigonal bipyramids, edges with two equivalent SrSi5 square pyramids, edges with two equivalent CaSi4 tetrahedra, and edges with two equivalent SrSi5 trigonal bipyramids. There are a spread of Ca–Si bond distances ranging from 3.02–3.09 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sr2+ and three Ca2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sr2+ and three Ca2+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sr2+ and four Ca2+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sr2+ and two Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaSi4 by Materials Project

SrCaSi4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six equivalent Si atoms to form distorted SrSi6 octahedra that share corners with six equivalent SiCa3Si3 octahedra, edges with six equivalent SrSi6 octahedra, and edges with six equivalent SiCa3Si3 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–Si bond lengths are 3.14 Å. Ca is bonded to six equivalent Si atoms to form edge-sharing CaSi6 octahedra. All Ca–Si bond lengths are 3.06 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded to three equivalent Ca and three equivalent Si atoms to form distorted SiCa3Si3 octahedra that share corners with three equivalent SrSi6 octahedra, corners with three equivalent SiCa3Si3 octahedra, edges with three equivalent SrSi6 octahedra, and edges with nine equivalent SiCa3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CaSi3 by Materials Project

Sr4CaSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sr–Si bond distances ranging from 3.24–3.40 Å. Ca is bonded in a square co-planar geometry to four equivalent Si atoms. All Ca–Si bond lengths are 3.21 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr, two equivalent Ca, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaSi8 by Materials Project

Sr3CaSi8 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Si1- atoms. There are a spread of Sr–Si bond distances ranging from 3.22–3.37 Å. Ca2+ is bonded in a distorted body-centered cubic geometry to eight Si1- atoms. There are six shorter (3.21 Å) and two longer (3.35 Å) Ca–Si bond lengths. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 7-coordinate geometry to three equivalent Sr2+, one Ca2+, and three equivalent Si1- atoms. All Si–Si bond lengths are 2.40 Å. In the second Si1- site, Si1- is bonded in a 7-coordinate geometry to three equivalent Sr2+, one Ca2+, and three Si1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗