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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↗
DOE OSTI2020

Materials Data on Sn5O6 by Materials Project

(SnO)2Sn3O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3O4 sheet oriented in the (0, 0, 1) direction and one SnO sheet oriented in the (0, 0, 1) direction. In the Sn3O4 sheet, there are two inequivalent Sn+2.40+ sites. In the first Sn+2.40+ site, Sn+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.11 Å) and two longer (2.14 Å) Sn–O bond lengths. In the second Sn+2.40+ site, Sn+2.40+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sn–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.40+ atoms. In the SnO sheet, Sn+2.40+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.16 Å. O2- is bonded in a trigonal planar geometry to three equivalent Sn+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3B by Materials Project

B(Sn)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four boron, metallic molecules and one Sn framework. In the Sn framework, there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sn atoms to form a mixture of edge and corner-sharing SnSn4 tetrahedra. All Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.03–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.80 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.26–2.32 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.35 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.22–2.32 Å. There are twelve inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.20 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share edges with two MgO6 octahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.70 Å. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Sn–O bond distances ranging from 2.19–2.71 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.21 Å. In the fifth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.79 Å. In the sixth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Sn–O bond distances ranging from 2.21–2.67 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Sn–O bond distances ranging from 2.20–2.59 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Sn–O bond distances ranging from 2.20–2.55 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.32–2.73 Å. In the twelfth Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.19 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to four Sn3+ atoms to form distorted corner-sharing OSn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of corner and edge-sharing OMgSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ca–O bond distances ranging from 2.26–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.47 Å. There are twelve inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. In the second Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.32 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Sn–O bond distances ranging from 2.14–2.80 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the fifth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.32 Å) Sn–O bond lengths. In the sixth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.59 Å) Sn–O bond lengths. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.15–2.74 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.19 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Sn–O bond distances ranging from 2.15–2.76 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.34 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 trigonal pyramids that share corners with three OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with two OCaSn3 tetrahedra, a cornercorner with one OCaSn3 trigonal pyramid, an edgeedge with one OCa2Sn2 tetrahedra, and an edgeedge with one OCaSn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted corner-sharing OCaSn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with seven OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with five OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.35 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.11–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.36 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.16 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.15 Å) Sn–O bond lengths. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.11–2.15 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the tenth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the twelfth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–O bond distances ranging from 1.99–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in an L-shaped geometry to two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the third Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Sn–O bond distances ranging from 1.96–2.03 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.18 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the sixth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.16 Å. In the eighth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Sn–O bond distances ranging from 1.95–2.03 Å. In the ninth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.17 Å. In the tenth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.96 Å) and two longer (2.02 Å) Sn–O bond length. In the eleventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the twelfth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSn2 by Materials Project

CeNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.36–3.59 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.45–2.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.82 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sn3 by Materials Project

Ca5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing CaSn5 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.20–3.44 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Sn2S7)3 by Materials Project

In10(Sn2S7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.54–2.88 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.60–2.75 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.62–2.74 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of In–S bond distances ranging from 2.49–3.16 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of In–S bond distances ranging from 2.49–3.13 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of In–S bond distances ranging from 2.62–2.72 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.95 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of In–S bond distances ranging from 2.64–2.76 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of In–S bond distances ranging from 2.60–2.77 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.66–2.70 Å. In the nineteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of In–S bond distances ranging from 2.60–2.76 Å. In the twentieth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.89 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sn–S bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–2.99 Å. In the fifth Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Sn–S bond distances ranging from 2.76–3.06 Å. In the sixth Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–72°. There are a spread of Sn–S bond distances ranging from 2.74–3.04 Å. In the seventh Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sn–S bond distances ranging from 2.79–2.93 Å. In the eighth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.02 Å. In the ninth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.02 Å. In the tenth Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.73–3.18 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.10 Å. In the twelfth Sn2+ site, Sn2+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Sn–S bond distances ranging from 2.81–3.16 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the second S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the third S2- site, S2- is bonded to four Sn2+ atoms to form distorted SSn4 trigonal pyramids that share a cornercorner with one SInSn3 tetrahedra, a cornercorner with one SIn3Sn2 trigonal bipyramid, and corners with two equivalent SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and two equivalent Sn2+ atoms to form distorted edge-sharing SIn3Sn2 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Sn2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the seventeenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, a cornercorner with one SSn4 trigonal pyramid, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the nineteenth S2- site, S2- is bonded in a 4-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn4S3ClO12 by Materials Project

KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.33 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a 4-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Sn–O bond lengths. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Cl bond lengths. S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+3.50+ and one S+3.33+ atom. Cl1- is bonded in a 12-coordinate geometry to six equivalent Sn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P2O7 by Materials Project

Sn2P2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sn2P2O7 sheet oriented in the (0, 2, -1) direction. there are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.35 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.35 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.30 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Sn–O bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.36 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.34 Å. In the seventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.33 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.35 Å. In the ninth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.30 Å. In the tenth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.30 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.35 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.34 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar 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 3-coordinate geometry to two Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one 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 trigonal planar geometry to two Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 trigonal planar geometry to two Sn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar 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 distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one 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 trigonal planar geometry to two Sn2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate 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 bonded in a distorted trigonal planar geometry to two Sn2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Ge by Materials Project

Sn3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Sn and four equivalent Ge atoms to form distorted SnSn8Ge4 cuboctahedra that share corners with twelve equivalent SnSn8Ge4 cuboctahedra, edges with eight equivalent GeSn12 cuboctahedra, edges with sixteen SnSn8Ge4 cuboctahedra, faces with four equivalent GeSn12 cuboctahedra, and faces with fourteen SnSn8Ge4 cuboctahedra. There are four shorter (3.25 Å) and four longer (3.35 Å) Sn–Sn bond lengths. All Sn–Ge bond lengths are 3.35 Å. In the second Sn site, Sn is bonded to eight equivalent Sn and four equivalent Ge atoms to form SnSn8Ge4 cuboctahedra that share corners with four equivalent SnSn8Ge4 cuboctahedra, corners with eight equivalent GeSn12 cuboctahedra, edges with twenty-four SnSn8Ge4 cuboctahedra, faces with six equivalent GeSn12 cuboctahedra, and faces with twelve SnSn8Ge4 cuboctahedra. All Sn–Ge bond lengths are 3.25 Å. Ge is bonded to twelve Sn atoms to form distorted GeSn12 cuboctahedra that share corners with four equivalent GeSn12 cuboctahedra, corners with eight equivalent SnSn8Ge4 cuboctahedra, edges with eight equivalent GeSn12 cuboctahedra, edges with sixteen equivalent SnSn8Ge4 cuboctahedra, faces with four equivalent GeSn12 cuboctahedra, and faces with fourteen SnSn8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCuSn2 by Materials Project

PrCuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Cu and ten Sn atoms. All Pr–Cu bond lengths are 3.52 Å. There are a spread of Pr–Sn bond distances ranging from 3.46–3.58 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.52–2.73 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Pr, one Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.80 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sn3 by Materials Project

Yb5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted square co-planar geometry to six Sn atoms. There are four shorter (3.21 Å) and two longer (3.82 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to five Sn atoms to form a mixture of distorted corner, edge, and face-sharing YbSn5 trigonal bipyramids. There are a spread of Yb–Sn bond distances ranging from 3.17–3.42 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗