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DOE OSTI2020

Materials Data on Mg2Si by Materials Project

Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.97 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.08 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.90–2.98 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to eleven Mg2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom. The Si–Si bond length is 2.54 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mg2+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FeSn(PO4)3 by Materials Project

Na2FeSn(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.08 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs3AuF6 by Materials Project

Cs3AuF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.81 Å) and two longer (3.15 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.83–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 2.88–3.21 Å. Au3+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are four shorter (1.99 Å) and two longer (2.79 Å) Au–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded to three Cs1+ and one Au3+ atom to form corner-sharing FCs3Au trigonal pyramids. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Cs1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Tl22Pd by Materials Project

K16PdTl22 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K6Co2C12O31 by Materials Project

K6Co2C12O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.34 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.43 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.33 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. In the second Co4+ site, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+, one C4+, and one O2- atom. The O–O bond length is 2.98 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one Co4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co4+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (2.13 Å) O–O bond length. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three O2- atoms. The O–O bond length is 2.12 Å. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two O2- atoms. The O–O bond length is 1.23 Å. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga31Mo6 by Materials Project

Mo6Ga31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.78 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.58–2.75 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.82 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.74 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.79 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.97 Å. There are thirty-three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–3.02 Å. In the second Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.82 Å. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the fifth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.86 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.86 Å. In the eighth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.93 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.82 Å. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.98 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.70 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.99 Å. In the fifteenth Ga site, Ga is bonded in a distorted linear geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the sixteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.83 Å. In the seventeenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.86 Å. In the eighteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. The Ga–Ga bond length is 2.82 Å. In the nineteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twentieth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.04 Å. In the twenty-first Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. In the twenty-second Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the twenty-third Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Ga–Ga bond lengths. In the twenty-fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the twenty-sixth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the twenty-seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. The Ga–Ga bond length is 2.80 Å. In the twenty-eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. In the twenty-ninth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and three Ga atoms. In the thirtieth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the thirty-first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and four Ga atoms. In the thirty-second Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the thirty-third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl3Cu4(TeO6)2 by Materials Project

NaTl3Cu4Te2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are two shorter (2.40 Å) and four longer (2.51 Å) Na–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–O bond distances ranging from 1.98–2.65 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.82 Å) and four longer (3.10 Å) Tl–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one NaO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Cu2+, one Tl1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, two Tl1+, and one Te6+ atom. In the third O2- site, O2- is bonded to two equivalent Cu2+, one Tl1+, and one Te6+ atom to form distorted corner-sharing OTlCu2Te trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, two equivalent Cu2+, two equivalent Tl1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th3Si4 by Materials Project

Th3Ce3Si4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.07 Å) and four longer (3.13 Å) Th–Si bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to six Si atoms. There are two shorter (3.08 Å) and four longer (3.13 Å) Th–Si bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.15 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six Si atoms. There are two shorter (3.05 Å) and four longer (3.12 Å) Ce–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Th, two equivalent Ce, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, four Ce, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four Th, four Ce, and one Si atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Nb16Bi47O111 by Materials Project

Nb16Bi47O111 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.49 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.63 Å. In the fifth Nb site, Nb is bonded to five O atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Nb–O bond distances ranging from 1.83–2.15 Å. In the sixth Nb site, Nb is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.10 Å. In the seventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO5 trigonal bipyramid, corners with two BiO5 trigonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–65°. There are a spread of Nb–O bond distances ranging from 1.89–2.55 Å. There are twenty-five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.78 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.76 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent BiO5 trigonal bipyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the sixth Bi site, Bi is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the seventh Bi site, Bi is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.15–2.64 Å. In the ninth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.32 Å. In the tenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. In the eleventh Bi site, Bi is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.46 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the thirteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.83 Å. In the fourteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.63 Å. In the fifteenth Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.51 Å. In the sixteenth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.19 Å) and two longer (2.49 Å) Bi–O bond lengths. In the seventeenth Bi site, Bi is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Bi–O bond lengths. In the eighteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one BiO5 square pyramid, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.26–2.52 Å. In the nineteenth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.78 Å. In the twentieth Bi site, Bi is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. In the twenty-first Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent BiO5 square pyramids, and corners with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.46 Å. In the twenty-second Bi site, Bi is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the twenty-third Bi site, Bi is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the twenty-fourth Bi site, Bi is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. In the twenty-fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.68 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Bi atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nb and two Bi atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Nb and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Nb and one Bi atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Nb and two Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Nb and two Bi atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Nb and three Bi atoms. In the twelfth O site, O is bonded to one Nb and three Bi atoms to form distorted ONbBi3 trigonal pyramids that share a cornercorner with one OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and an edgeedge with one ONbBi3 trigonal pyramid. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Nb, one Bi, and one O atom. The O–O bond length is 1.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Nb and one Bi atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Nb and two Bi atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Nb and two Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to four Bi atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Bi and one O atom. The O–O bond length is 1.47 Å. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Bi atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Nb and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nb and two Bi atoms. In the twenty-eighth O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-ninth O site, O is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Nb atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Bi atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to one Nb and two Bi atoms. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fifth O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Bi atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to two Nb and one Bi atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Nb and three Bi atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fortieth O site, O is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing OBi4 trigonal pyramids. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to one Nb and two Bi atoms. In the forty-second O site, O is bonded to four Bi atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra and corners with two ONbBi3 trigonal pyramids. In the forty-third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the forty-fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Nb and two Bi atoms. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Nb and one Bi atom. In the forty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Nb, one Bi, and one O atom. In the forty-ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Bi atoms. In the fiftieth O site, O is bonded in a distorted trigonal planar geometry to one Nb and two Bi atoms. In the fifty-first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifty-second O site, O is bonded to one Nb and three Bi atoms to for

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sc5(CoSn3)6 by Materials Project

Sc5Co6Sn18 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Co and twelve Sn atoms. There are two shorter (3.42 Å) and four longer (3.46 Å) Sc–Co bond lengths. There are a spread of Sc–Sn bond distances ranging from 3.27–3.32 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are a spread of Sc–Co bond distances ranging from 2.93–2.95 Å. There are a spread of Sc–Sn bond distances ranging from 3.01–3.26 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to three Sc and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.56–2.70 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Sc and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.69 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Sc and two Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Sc, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Sc and three Co atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Sc, two Co, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Sc, two equivalent Co, and one Sn atom. In the sixth Sn site, Sn is bonded in a distorted L-shaped geometry to two equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MnPCO7 by Materials Project

Na2MnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.97 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.95 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.77 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.82 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.61 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.98–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIr3 by Materials Project

Ir3Y crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Y–Ir bond distances ranging from 3.06–3.31 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.43 Å) Y–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to five Y and seven Ir atoms to form a mixture of distorted corner, edge, and face-sharing IrY5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.70 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ir atoms. In the third Ir site, Ir is bonded to six equivalent Y and six equivalent Ir atoms to form IrY6Ir6 cuboctahedra that share corners with twelve equivalent IrY5Ir7 cuboctahedra, edges with six equivalent IrY6Ir6 cuboctahedra, and faces with eighteen equivalent IrY5Ir7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ho5(CoSn3)6 by Materials Project

Ho5(CoSn3)6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Co and twelve Sn atoms. There are two shorter (3.44 Å) and four longer (3.48 Å) Ho–Co bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.32–3.37 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are a spread of Ho–Co bond distances ranging from 3.00–3.05 Å. There are a spread of Ho–Sn bond distances ranging from 3.08–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.57–2.76 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Ho and three Co atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two equivalent Co, and one Sn atom. In the sixth Sn site, Sn is bonded in a distorted L-shaped geometry to two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Sn3C8 by Materials Project

Ca11C8(Sn)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve 7440-31-5 molecules and one Ca11C8 framework. In the Ca11C8 framework, there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two C4- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ca–C bond lengths. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ca–C bond distances ranging from 2.47–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a bent 150 degrees geometry to two C4- atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ca–C bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.60–2.94 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are two shorter (2.55 Å) and one longer (2.91 Å) Ca–C bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.48–2.72 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Ca–C bond distances ranging from 2.47–2.86 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four C4- atoms. There are a spread of Ca–C bond distances ranging from 2.44–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.45–2.74 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to five C4- atoms. There are a spread of Ca–C bond distances ranging from 2.48–2.94 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Ca–C bond distances ranging from 2.60–2.88 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted rectangular see-saw-like geometry to five Ca2+ and one C4- atom. The C–C bond length is 1.32 Å. In the second C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom. The C–C bond length is 1.33 Å. In the third C4- site, C4- is bonded to three Ca2+ and two C4- atoms to form corner-sharing CCa3C2 trigonal bipyramids. The C–C bond length is 1.33 Å. In the fourth C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom. In the fifth C4- site, C4- is bonded to three Ca2+ and two C4- atoms to form corner-sharing CCa3C2 trigonal bipyramids. The C–C bond length is 1.33 Å. In the sixth C4- site, C4- is bonded in a 5-coordinate geometry to five Ca2+ and one C4- atom. The C–C bond length is 1.27 Å. In the seventh C4- site, C4- is bonded in a 5-coordinate geometry to four Ca2+ and one C4- atom. In the eighth C4- site, C4- is bonded in a 4-coordinate geometry to six Ca2+ and one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3TaO7 by Materials Project

Sm3TaO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.58 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.36 Å) Sm–O bond lengths. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.14 Å) and four longer (2.23 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to three Sm3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OSm3Ta tetrahedra. In the third O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4AlCo25 by Materials Project

Ce4Co25Al 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 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.18 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.78–3.15 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, nine Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.39–3.01 Å. The Co–Al bond length is 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.80 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.45 Å) and two longer (2.78 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Ce, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoCeAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Al bond lengths are 2.71 Å. In the sixth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe2Al2Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to eight Co and four equivalent Al atoms to form distorted CoAl4Co8 cuboctahedra that share corners with twenty-four CoAl4Co8 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. All Co–Co bond lengths are 2.33 Å. All Co–Al bond lengths are 3.14 Å. In the ninth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form CoCe2Al2Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with sixteen CoCeAl2Co9 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.05 Å. In the tenth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. Al is bonded in a 6-coordinate geometry to eighteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb by Materials Project

MgSb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.19–3.32 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted hexagonal planar geometry to six Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.01–3.20 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted pentagonal planar geometry to five Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.13–3.23 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2InSi2 by Materials Project

La2InSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.17–3.27 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.09–3.20 Å. In2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of In–Si bond distances ranging from 3.01–3.11 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one In2+, and two Si4- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent In2+, and one Si4- atom.

36 MATERIALS SCIENCE↗