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DOE OSTI2020

Materials Data on Zn3Sn3Se9NO4 by Materials Project

Zn3Sn3NSe9O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se+1.33- atoms to form distorted ZnSe4 trigonal pyramids that share corners with two equivalent SnSe4 tetrahedra and corners with three SnSe4 trigonal pyramids. There are a spread of Zn–Se bond distances ranging from 2.37–3.05 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one N3+ and three Se+1.33- atoms. The Zn–N bond length is 1.95 Å. There are a spread of Zn–Se bond distances ranging from 2.46–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 trigonal pyramids and corners with two SnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.53–2.71 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one ZnSe4 trigonal pyramid, and a cornercorner with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.68–3.28 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe4 trigonal pyramid, and corners with two equivalent ZnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.81 Å. N3+ is bonded in a 3-coordinate geometry to one Zn2+ and two Se+1.33- atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) N–Se bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sn+3.67+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Zn2+, two Sn+3.67+, and one O2- atom. The Se–O bond length is 1.78 Å. In the third Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted see-saw-like geometry to one Zn2+, one Sn+3.67+, one Se+1.33-, and one O2- atom. The Se–Se bond length is 2.50 Å. The Se–O bond length is 3.20 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Sn+3.67+ and one O2- atom. The Se–O bond length is 1.75 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Sn+3.67+ and one N3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Sn+3.67+, one N3+, and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Se–O bond length. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Zn2+, one Sn+3.67+, and one Se+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se+1.33- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one Se+1.33- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+1.33- atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and two Se+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2FeSn4 by Materials Project

Pr2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to one Fe and ten Sn atoms. The Pr–Fe bond length is 3.34 Å. There are a spread of Pr–Sn bond distances ranging from 3.32–3.45 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.39–3.69 Å. Fe is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.52 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six Pr, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si5Sn2O17 by Materials Project

Na4Sn2Si5O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–49°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNi2Sn by Materials Project

Ni2InSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.70 Å. There are two shorter (2.61 Å) and two longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two equivalent Sn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Ni–In bond lengths. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.68 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ni, two equivalent In, and one Sn atom. Both In–In bond lengths are 3.02 Å. The In–Sn bond length is 3.05 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Ni, one In, and two equivalent Sn atoms. The In–In bond length is 3.02 Å. Both In–Sn bond lengths are 3.03 Å. In the third In site, In is bonded in a 9-coordinate geometry to six Ni and three In atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ni and three In atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mg18Sn11 by Materials Project

K3Mg18Sn11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. All K–Mg bond lengths are 3.84 Å. There are three shorter (3.66 Å) and three longer (3.69 Å) K–Sn bond lengths. In the second K site, K is bonded to six equivalent Mg and six equivalent Sn atoms to form distorted KMg6Sn6 cuboctahedra that share corners with eighteen MgSn4 tetrahedra and edges with nine MgK2Sn4 tetrahedra. All K–Mg bond lengths are 3.84 Å. All K–Sn bond lengths are 3.69 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 2.97–3.09 Å. In the second Mg site, Mg is bonded to four Sn atoms to form distorted MgSn4 tetrahedra that share corners with two equivalent KMg6Sn6 cuboctahedra, corners with eleven MgSn4 tetrahedra, and edges with three MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.89–3.04 Å. In the third Mg site, Mg is bonded to two equivalent K and four Sn atoms to form distorted MgK2Sn4 tetrahedra that share corners with twelve MgSn4 tetrahedra, an edgeedge with one KMg6Sn6 cuboctahedra, edges with six MgSn4 tetrahedra, and faces with two equivalent MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.91–2.99 Å. In the fourth Mg site, Mg is bonded to two K and four Sn atoms to form distorted MgK2Sn4 tetrahedra that share a cornercorner with one KMg6Sn6 cuboctahedra, corners with twelve MgSn4 tetrahedra, an edgeedge with one KMg6Sn6 cuboctahedra, edges with six MgSn4 tetrahedra, and faces with two equivalent MgK2Sn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.94–3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two K and seven Mg atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent K and seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9La12(SnO6)8 by Materials Project

Li9La12(SnO6)8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent La sites. In the first La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.49–2.61 Å. In the third La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. In the fourth La site, La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with five LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with four LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the second O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the fifth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the sixth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the seventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the eighth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the ninth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to two La and one Sn atom. In the eleventh O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra. In the twelfth O site, O is bonded to one Li, two La, and one Sn atom to form a mixture of distorted edge and corner-sharing OLiLa2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn3(FeSn2)3 by Materials Project

ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2FeSn4 by Materials Project

La2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to one Fe and ten Sn atoms. The La–Fe bond length is 3.41 Å. There are a spread of La–Sn bond distances ranging from 3.37–3.56 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.43–3.67 Å. Fe is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.52–2.55 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Co2Sn7 by Materials Project

La3Co2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Co and twelve Sn atoms. Both La–Co bond lengths are 3.53 Å. There are four shorter (3.29 Å) and eight longer (3.42 Å) La–Sn bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.58 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.54 Å) Co–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni2Sn7 by Materials Project

La3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All La–Ni bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.43–3.57 Å. In the second La site, La is bonded to two equivalent Ni and twelve Sn atoms to form a mixture of distorted corner and face-sharing LaNi2Sn12 cuboctahedra. Both La–Ni bond lengths are 3.56 Å. There are four shorter (3.29 Å) and eight longer (3.40 Å) La–Sn bond lengths. Ni is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.56 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.91 Å. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn23 by Materials Project

(K)3KSn23 is Matlockite-derived structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of six potassium molecules and one KSn23 framework. In the KSn23 framework, K is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms. All K–Sn bond lengths are 4.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one K and four Sn atoms. There are one shorter (2.90 Å) and three longer (2.93 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Sn atoms to form corner-sharing SnSn4 tetrahedra. All Sn–Sn bond lengths are 2.95 Å. In the third Sn site, Sn is bonded to four Sn atoms to form distorted corner-sharing SnSn4 tetrahedra. The Sn–Sn bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Sn5 by Materials Project

Sr3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.42–3.65 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.43–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and four Sn atoms. There are two shorter (3.13 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Sr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sn5 by Materials Project

Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sn23 by Materials Project

Cs4Sn23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve Sn atoms. There are eight shorter (4.29 Å) and four longer (4.50 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (4.06 Å) and twelve longer (4.19 Å) Cs–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.01 Å. In the second Sn site, Sn is bonded to four equivalent Cs and four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnCs4Sn4 tetrahedra. In the third Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSn4 by Materials Project

LuNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.19–3.43 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.67–2.76 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Lu and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Lu and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ni2Sn7 by Materials Project

Ce3Ni2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ni and twelve Sn atoms. Both Ce–Ni bond lengths are 3.48 Å. There are a spread of Ce–Sn bond distances ranging from 3.26–3.35 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.62 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.51 Å. Ni is bonded in a 5-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.54 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSn4 by Materials Project

SrSn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.48–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Sr and eight Sn atoms. There are four shorter (3.32 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and six Sn atoms. Both Sn–Sn bond lengths are 3.46 Å. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr and six Sn atoms. There are one shorter (2.95 Å) and two longer (3.11 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnS3 by Materials Project

CaSnS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.72–3.34 Å. In the second Ca2+ site, Ca2+ is bonded to eight S2- atoms to form distorted CaS8 hexagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS5 trigonal bipyramid, edges with four CaS7 pentagonal bipyramids, an edgeedge with one SnS4 tetrahedra, and a faceface with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–S bond distances ranging from 2.78–3.46 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, corners with two SnS4 trigonal pyramids, and edges with two CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.77–3.21 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, edges with three CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Ca–S bond distances ranging from 2.83–3.11 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–2.86 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.20 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.31 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.23 Å. In the ninth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, edges with two CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–S bond distances ranging from 2.73–3.38 Å. In the tenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, edges with two CaS7 pentagonal bipyramids, and an edgeedge with one SnS4 trigonal pyramid. There are a spread of Ca–S bond distances ranging from 2.71–2.88 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, an edgeedge with one SnS6 octahedra, an edgeedge with one CaS7 pentagonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one SnS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ca–S bond distances ranging from 2.79–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS8 hexagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. There are a spread of Ca–S bond distances ranging from 2.85–3.08 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.68–3.03 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, and edges with two CaS7 pentagonal bipyramids. There are a spread of Ca–S bond distances ranging from 2.78–2.86 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with two SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS5 trigonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–S bond distances ranging from 2.78–3.16 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share a cornercorner with one CaS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, corners with two SnS5 trigonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS8 hexagonal bipyramid, an edgeedge with one CaS6 octahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–S bond distances ranging from 2.79–3.14 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.19 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share a cornercorner with one CaS8 hexagonal bipyramid, a cornercorner with one CaS6 octahedra, a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one SnS5 trigonal bipyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 62–76°. There are a spread of Ca–S bond distances ranging from 2.82–2.96 Å. There are eighteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with two CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS5 trigonal bipyramid, and a cornercorner with one SnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Sn–S bond distances ranging from 2.40–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one SnS4 tetrahedra, a cornercorner with one CaS5 trigonal bipyramid, an edgeedge with one CaS7 pentagonal bipyramid, and an edgeedge with one CaS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sn–S bond distances ranging from 2.54–2.84 Å. In the fourth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS7 pentagonal bipyramids and corners with two CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.67 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–2.74 Å. In the sixth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, a cornercorner with one CaS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sn–S bond distances ranging from 2.42–2.51 Å. In the seventh Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eighth Sn4+ site, Sn4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–2.67 Å. In the ninth Sn4+ site, Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.85 Å. In the tenth Sn4+ site, Sn4+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.50 Å) and one longer (2.68 Å) Sn–S bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 trigonal pyramids that share corners with two CaS6 octahedra, a cornercorner with one CaS7 pentagonal bipyramid, corners with two SnS4 tetrahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. In the twelfth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.45–2.65 Å. In the thirteenth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–3.06 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share a cornercorner with one CaS6 octahedra, corners with three CaS7 pentagonal bipyramids, a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one CaS6 octahedra, and a faceface with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Sn–S bond distances ranging from 2.43–2.48 Å. In the fifteenth Sn4+ site, Sn4+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.39–2.60 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one CaS5 trigonal bipyramid, and an edgeedge with one CaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.38–2.51 Å. In the seventeenth Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with two CaS6 octahedra, corners with two CaS7 pentagonal bipyramids, a cornercorner with one SnS4 tetrahedra, and edges with two CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Sn–S bond distances ranging from 2.46–2.85 Å. In the eighteenth Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.50–2.75 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ca2+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S b

36 MATERIALS SCIENCE↗