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DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAs2O9 by Materials Project

SnAs2O7O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two SnAs2O7 sheets oriented in the (0, 0, 1) direction. In each SnAs2O7 sheet, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.38 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 two equivalent SnO6 octahedra, a cornercorner with one AsO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.63–1.93 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sn and 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 bent 150 degrees geometry to one Sn and one As atom. In the fifth O site, O is bonded in a water-like geometry to one Sn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Sn and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sn and two As atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnHOF6 by Materials Project

K2SnHOF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.88–3.24 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–F bond distances ranging from 2.65–2.86 Å. In the third K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.63–2.86 Å. Sn is bonded in an octahedral geometry to six F atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a single-bond geometry to two K and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one Sn atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si3SnO10 by Materials Project

K2SnSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.25 Å. In the second K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.35 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Sn, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Sn, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Sn, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Bi2O7 by Materials Project

Bi2Sn2O7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are five shorter (2.08 Å) and one longer (2.09 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.06 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAgSn by Materials Project

YbAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to six equivalent Ag and three equivalent Sn atoms. There are three shorter (3.12 Å) and three longer (3.41 Å) Yb–Ag bond lengths. All Yb–Sn bond lengths are 3.23 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.77 Å. The Ag–Sn bond length is 3.26 Å. Sn is bonded in a 7-coordinate geometry to three equivalent Yb, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3O4 by Materials Project

Sn3O4 is Protactinium structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Sn3O4 clusters. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sn2 by Materials Project

Ba3Sn2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.55–3.97 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.71–3.85 Å. Sn is bonded in a 10-coordinate geometry to nine Ba and one Sn atom. The Sn–Sn bond length is 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAgSn2 by Materials Project

GdAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to four equivalent Ag and eight equivalent Sn atoms to form GdAg4Sn8 cuboctahedra that share corners with twelve equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, faces with six equivalent GdAg4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Gd–Ag bond lengths are 3.32 Å. All Gd–Sn bond lengths are 3.22 Å. Ag is bonded to four equivalent Gd and eight equivalent Sn atoms to form AgGd4Sn8 cuboctahedra that share corners with twelve equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with sixteen equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with six equivalent AgGd4Sn8 cuboctahedra, and faces with eight equivalent SnGd4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded to four equivalent Gd, four equivalent Ag, and four equivalent Sn atoms to form distorted SnGd4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnGd4Ag4Sn4 cuboctahedra, edges with eight equivalent GdAg4Sn8 cuboctahedra, edges with eight equivalent AgGd4Sn8 cuboctahedra, edges with eight equivalent SnGd4Ag4Sn4 cuboctahedra, faces with four equivalent GdAg4Sn8 cuboctahedra, faces with four equivalent AgGd4Sn8 cuboctahedra, and faces with ten equivalent SnGd4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co(SnH5)2 by Materials Project

Zr6Co(SnH5)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.10 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.21 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.08–2.15 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.84 Å) Co–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.07 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Co atom to form distorted HZr3Co tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAgSn by Materials Project

DyAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.17 Å) and three longer (3.36 Å) Dy–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.76 Å) Dy–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.81 Å. The Ag–Sn bond length is 3.09 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Dy, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4H26(Br4O5)3 by Materials Project

(SnH5(OBr)3)2Sn2H8O5Br6(H2O)4 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of eight water molecules, two Sn2H8O5Br6 clusters, and two SnH5(OBr)3 clusters. In each Sn2H8O5Br6 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.23 Å. There are a spread of Sn–Br bond distances ranging from 2.56–2.61 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.63 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In each SnH5(OBr)3 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. There are a spread of Sn–Br bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.64 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAgSn2 by Materials Project

AgErSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to four equivalent Ag and eight equivalent Sn atoms to form ErAg4Sn8 cuboctahedra that share corners with twelve equivalent ErAg4Sn8 cuboctahedra, edges with eight equivalent AgEr4Sn8 cuboctahedra, edges with sixteen equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent AgEr4Sn8 cuboctahedra, faces with six equivalent ErAg4Sn8 cuboctahedra, and faces with eight equivalent SnEr4Ag4Sn4 cuboctahedra. All Er–Ag bond lengths are 3.27 Å. All Er–Sn bond lengths are 3.20 Å. Ag is bonded to four equivalent Er and eight equivalent Sn atoms to form AgEr4Sn8 cuboctahedra that share corners with twelve equivalent AgEr4Sn8 cuboctahedra, edges with eight equivalent ErAg4Sn8 cuboctahedra, edges with sixteen equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent ErAg4Sn8 cuboctahedra, faces with six equivalent AgEr4Sn8 cuboctahedra, and faces with eight equivalent SnEr4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.20 Å. Sn is bonded to four equivalent Er, four equivalent Ag, and four equivalent Sn atoms to form distorted SnEr4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnEr4Ag4Sn4 cuboctahedra, edges with eight equivalent ErAg4Sn8 cuboctahedra, edges with eight equivalent AgEr4Sn8 cuboctahedra, edges with eight equivalent SnEr4Ag4Sn4 cuboctahedra, faces with four equivalent ErAg4Sn8 cuboctahedra, faces with four equivalent AgEr4Sn8 cuboctahedra, and faces with ten equivalent SnEr4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgSn by Materials Project

HoAgSn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.16 Å) and three longer (3.37 Å) Ho–Ag bond lengths. There are three shorter (3.20 Å) and three longer (3.73 Å) Ho–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.82 Å. The Ag–Sn bond length is 3.06 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdSn by Materials Project

BaCdSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Sn atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.89 Å. There are a spread of Ba–Sn bond distances ranging from 3.58–3.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Sn atoms. The Cd–Cd bond length is 3.00 Å. There are two shorter (3.07 Å) and one longer (3.23 Å) Cd–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(CuSn)2 by Materials Project

EuCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.33 Å) Eu–Cu bond lengths. All Eu–Sn bond lengths are 3.47 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Eu, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.68 Å. Sn is bonded in a 9-coordinate geometry to two equivalent Eu, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2GeTe3 by Materials Project

Sn5GeTe6(SnGeTe2)3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Sn5GeTe6 sheet oriented in the (1, 0, 0) direction and one SnGeTe2 sheet oriented in the (1, 0, 0) direction. In the Sn5GeTe6 sheet, there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Te2- atoms. All Sn–Te bond lengths are 2.99 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are three shorter (3.00 Å) and two longer (3.57 Å) Sn–Te bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Sn–Te bond distances ranging from 3.00–3.52 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Te2- atoms. There are two shorter (3.00 Å) and one longer (3.05 Å) Sn–Te bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Te2- atoms. There are two shorter (3.01 Å) and one longer (3.03 Å) Sn–Te bond lengths. Ge2+ is bonded to five Te2- atoms to form distorted edge-sharing GeTe5 square pyramids. There are a spread of Ge–Te bond distances ranging from 2.78–3.55 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Sn2+ and one Ge2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sn2+ and two equivalent Ge2+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to five Sn2+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ and two equivalent Ge2+ atoms. In the SnGeTe2 sheet, there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three Te2- atoms. There are two shorter (3.00 Å) and one longer (3.03 Å) Sn–Te bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.00 Å) and one longer (3.03 Å) Sn–Te bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are two shorter (3.00 Å) and one longer (3.05 Å) Sn–Te bond lengths. There are three inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ge–Te bond lengths. In the third Ge2+ site, Ge2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Ge–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Ge2+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Ge2+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Ge2+ atom. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and two equivalent Ge2+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Sn2+ and two equivalent Ge2+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Sn2+ and two equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAgSn2 by Materials Project

DyAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to four equivalent Ag and eight equivalent Sn atoms to form DyAg4Sn8 cuboctahedra that share corners with twelve equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, faces with six equivalent DyAg4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Dy–Ag bond lengths are 3.28 Å. All Dy–Sn bond lengths are 3.21 Å. Ag is bonded to four equivalent Dy and eight equivalent Sn atoms to form AgDy4Sn8 cuboctahedra that share corners with twelve equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with sixteen equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with six equivalent AgDy4Sn8 cuboctahedra, and faces with eight equivalent SnDy4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.21 Å. Sn is bonded to four equivalent Dy, four equivalent Ag, and four equivalent Sn atoms to form distorted SnDy4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnDy4Ag4Sn4 cuboctahedra, edges with eight equivalent DyAg4Sn8 cuboctahedra, edges with eight equivalent AgDy4Sn8 cuboctahedra, edges with eight equivalent SnDy4Ag4Sn4 cuboctahedra, faces with four equivalent DyAg4Sn8 cuboctahedra, faces with four equivalent AgDy4Sn8 cuboctahedra, and faces with ten equivalent SnDy4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗