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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCa3(BrN)2 by Materials Project

SrCa3(NBr)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded to three N3- and three Br1- atoms to form distorted SrBr3N3 octahedra that share corners with six equivalent CaBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.59 Å) and one longer (2.61 Å) Sr–N bond lengths. There are one shorter (3.15 Å) and two longer (3.18 Å) Sr–Br bond lengths. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three N3- and three Br1- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.23 Å) and one longer (3.26 Å) Ca–Br bond lengths. In the second Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share corners with six equivalent SrBr3N3 octahedra, edges with two equivalent SrBr3N3 octahedra, and edges with six CaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ca–N bond lengths. There are two shorter (3.09 Å) and one longer (3.11 Å) Ca–Br bond lengths. In the third Ca2+ site, Ca2+ is bonded to three N3- and three Br1- atoms to form distorted CaBr3N3 octahedra that share edges with four equivalent SrBr3N3 octahedra and edges with six CaBr3N3 octahedra. There are two shorter (2.51 Å) and one longer (2.53 Å) Ca–N bond lengths. There are one shorter (3.13 Å) and two longer (3.15 Å) Ca–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four Ca2+ atoms to form edge-sharing NSr2Ca4 octahedra. In the second N3- site, N3- is bonded to one Sr2+ and five Ca2+ atoms to form edge-sharing NSrCa5 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four Ca2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to one Sr2+ and five Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with six equivalent SrCa12 cuboctahedra, corners with twelve CaSr4Ca8 cuboctahedra, edges with eighteen CaSr4Ca8 cuboctahedra, faces with eight equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra. There are six shorter (3.99 Å) and six longer (4.03 Å) Sr–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.93–4.04 Å. In the second Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. Both Ca–Ca bond lengths are 4.00 Å. In the third Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3(CuO3)2 by Materials Project

SrCa3(CuO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with seven CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with three equivalent SrO7 pentagonal bipyramids, edges with four CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cu2+ atom to form OCa5Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Cu2+ atom to form OSrCa4Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Sr–Ca bond lengths are 3.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.85 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ca atoms to form SrCa12 cuboctahedra that share corners with twelve equivalent SrCa12 cuboctahedra, edges with twenty-four equivalent CaSr4Ca8 cuboctahedra, faces with six equivalent SrCa12 cuboctahedra, and faces with twelve equivalent CaSr4Ca8 cuboctahedra. All Sr–Ca bond lengths are 3.98 Å. Ca is bonded to four equivalent Sr and eight equivalent Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with twelve equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen equivalent CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen equivalent CaSr4Ca8 cuboctahedra. All Ca–Ca bond lengths are 3.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3(PbO4)2 by Materials Project

SrCa3(PbO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.92 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.80 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.15–2.30 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.17–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two Ca2+, and two equivalent Pb4+ atoms to form distorted OSrCa2Pb2 trigonal bipyramids that share corners with two equivalent OCa4Pb square pyramids, corners with eight OSrCa2Pb2 trigonal bipyramids, a cornercorner with one OSrCaPb2 trigonal pyramid, edges with two equivalent OCa4Pb square pyramids, and edges with six OSr2Ca2Pb trigonal bipyramids. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Pb4+ atoms to form distorted OCa3Pb2 trigonal bipyramids that share corners with two equivalent OCa4Pb square pyramids, corners with eight OSrCa2Pb2 trigonal bipyramids, a cornercorner with one OSrCaPb2 trigonal pyramid, edges with four OCa4Pb square pyramids, and edges with four OSr2Ca2Pb trigonal bipyramids. In the third O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form distorted OSrCaPb2 trigonal pyramids that share corners with two equivalent OCa4Pb square pyramids, corners with ten OSrCa2Pb2 trigonal bipyramids, corners with two equivalent OSrCaPb2 trigonal pyramids, edges with two equivalent OCa4Pb square pyramids, and edges with two equivalent OSrCa2Pb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Sr2+, two Ca2+, and two equivalent Pb4+ atoms to form distorted OSrCa2Pb2 trigonal bipyramids that share corners with two equivalent OCa4Pb square pyramids, corners with eight OSrCa2Pb2 trigonal bipyramids, corners with two equivalent OSrCaPb2 trigonal pyramids, edges with four OCa4Pb square pyramids, edges with two equivalent OSr2Ca2Pb trigonal bipyramids, and edges with two equivalent OSrCaPb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form distorted OSr2Ca2Pb trigonal bipyramids that share a cornercorner with one OCa4Pb square pyramid, corners with six OSr2Ca2Pb trigonal bipyramids, corners with four equivalent OSrCaPb2 trigonal pyramids, and edges with eight OSrCa2Pb2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Ca2+ and one Pb4+ atom to form distorted OCa4Pb square pyramids that share corners with four equivalent OCa4Pb square pyramids, corners with five OSrCa2Pb2 trigonal bipyramids, edges with four OCa4Pb square pyramids, edges with four OCa3Pb2 trigonal bipyramids, and edges with two equivalent OSrCaPb2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form distorted OSr2Ca2Pb trigonal bipyramids that share a cornercorner with one OCa4Pb square pyramid, corners with eight OSrCa2Pb2 trigonal bipyramids, corners with two equivalent OSrCaPb2 trigonal pyramids, and edges with eight OSr2Ca2Pb trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Ca2+ and one Pb4+ atom to form distorted OCa4Pb square pyramids that share corners with four equivalent OCa4Pb square pyramids, corners with three OSr2Ca2Pb trigonal bipyramids, corners with two equivalent OSrCaPb2 trigonal pyramids, edges with four OCa4Pb square pyramids, and edges with six OSrCa2Pb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗