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DOE OSTI2020

Materials Data on Ni3Sn4 by Materials Project

Ni3Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni and six Sn atoms. Both Ni–Ni bond lengths are 2.78 Å. There are two shorter (2.55 Å) and four longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven Sn atoms. Both Ni–Ni bond lengths are 2.67 Å. There are a spread of Ni–Sn bond distances ranging from 2.67–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to five Ni and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCoSn2 by Materials Project

DyCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Co and ten Sn atoms. All Dy–Co bond lengths are 3.31 Å. There are a spread of Dy–Sn bond distances ranging from 3.29–3.73 Å. Co is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.42–2.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Dy, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2SI2 by Materials Project

Sn2SI2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of six Sn2SI2 ribbons oriented in the (1, 0, 0) direction. In two of the Sn2SI2 ribbons, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.14 Å) and two longer (3.35 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.65 Å) and two longer (2.79 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In four of the Sn2SI2 ribbons, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.63 Å. There are two shorter (3.07 Å) and two longer (3.39 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.44 Å. In the third Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.11 Å) and two longer (3.38 Å) Sn–I bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.80 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 tetrahedra. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Mo by Materials Project

MoSn2 is Khatyrkite-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. Both Mo–Mo bond lengths are 2.77 Å. There are four shorter (2.88 Å) and four longer (2.92 Å) Mo–Sn bond lengths. In the second Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Mo and eight Sn atoms. There are four shorter (2.87 Å) and four longer (2.92 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four Mo and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuSn2 by Materials Project

SrCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to four equivalent Cu and ten Sn atoms. All Sr–Cu bond lengths are 3.51 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.76 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.58–2.75 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sr, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCoSn2 by Materials Project

TbCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Co and ten Sn atoms. All Tb–Co bond lengths are 3.35 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.69 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.41–2.56 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Tb, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.85 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCoSn2 by Materials Project

ErCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Co and ten Sn atoms. All Er–Co bond lengths are 3.26 Å. There are a spread of Er–Sn bond distances ranging from 3.27–3.79 Å. Co is bonded in a 9-coordinate geometry to four equivalent Er and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.42–2.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Co atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Er, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn3 by Materials Project

La5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All La–Sn bond lengths are 3.31 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.35–3.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCoSn2 by Materials Project

HoCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six Sn atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Ho–Co bond lengths. There are four shorter (3.10 Å) and two longer (3.26 Å) Ho–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sn atoms. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two equivalent Ho and two equivalent Sn atoms to form distorted corner-sharing SnHo2Sn2 tetrahedra. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na2SnBi3 by Materials Project

K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with three equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuSn2 by Materials Project

BaCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Cu and ten Sn atoms. All Ba–Cu bond lengths are 3.65 Å. There are a spread of Ba–Sn bond distances ranging from 3.61–3.84 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.66–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ba, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.90 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMn6(GaSn2)2 by Materials Project

TmMn6Sn4Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to six equivalent Ga and two equivalent Sn atoms to form distorted edge-sharing TmGa6Sn2 hexagonal bipyramids. All Tm–Ga bond lengths are 3.09 Å. Both Tm–Sn bond lengths are 2.91 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.58 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Mn–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sn2 by Materials Project

Ni3Sn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to six equivalent Ni and five Sn atoms. There are four shorter (2.65 Å) and two longer (2.72 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.50–2.61 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.61–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight Ni and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7(SBr5)2 by Materials Project

Sn7(SBr5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn7(SBr5)2 sheet oriented in the (0, 1, 0) direction. there are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.69 Å) and one longer (2.83 Å) Sn–Br bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to one S2- and two Br1- atoms. The Sn–S bond length is 2.54 Å. There are one shorter (2.79 Å) and one longer (2.88 Å) Sn–Br bond lengths. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two S2- and three Br1- atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Sn–S bond lengths. There are a spread of Sn–Br bond distances ranging from 2.80–3.34 Å. In the fourth Sn2+ site, Sn2+ is bonded to five Br1- atoms to form distorted corner-sharing SnBr5 trigonal bipyramids. There are a spread of Sn–Br bond distances ranging from 2.77–3.34 Å. In the fifth Sn2+ site, Sn2+ is bonded to one S2- and four Br1- atoms to form corner-sharing SnSBr4 square pyramids. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.83–3.27 Å. In the sixth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.63–2.82 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to one S2- and three Br1- atoms. The Sn–S bond length is 2.58 Å. There are a spread of Sn–Br bond distances ranging from 2.82–3.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Sn2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Sn2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the fifth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 1, 0) direction. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.88 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.01 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.07 Å. In the fourth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.88 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. In the sixth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.12 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.39 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.32 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.32 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.46 Å. In the sixth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.58 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.61 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.53 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.62 Å. In the tenth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.57 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.74 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.52 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the third F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with two FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the tenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the eleventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with seven FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and three Sn2+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the nineteenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twentieth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-first F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the twenty-fifth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FK3Sn tetrahedra. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-ninth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.39–2.59 Å. In the second Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. In the third Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.54 Å. In the fourth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.38–2.53 Å. In the fifth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.35–2.64 Å. In the sixth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.57 Å. In the seventh Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.36–2.60 Å. In the eighth Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.73 Å. In the ninth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.43–2.52 Å. In the tenth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra and edges with two SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.42–2.56 Å. In the eleventh Sn2+ site, Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra, edges with two SnO5 square pyramids, and an edgeedge with one SnO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.33–2.65 Å. In the twelfth Sn2+ site, Sn2+ is bonded to five O2- atoms to form SnO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.41–2.56 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SnO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with three SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with four SnO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with three SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra, corners with two SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There is three shorter (1.54 Å) and one longer (1.63 Å) P–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiSn2 by Materials Project

SrNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Sr–Ni bond lengths are 3.54 Å. There are a spread of Sr–Sn bond distances ranging from 3.47–3.76 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Sr and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Sr, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSn2Pd by Materials Project

LaPdSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pd and ten Sn atoms. All La–Pd bond lengths are 3.53 Å. There are a spread of La–Sn bond distances ranging from 3.51–3.66 Å. Pd is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Pd, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗