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DOE OSTI2020

Materials Data on NaCa3UH16C3SO25F by Materials Project

(NaCa3UC3H10SO21F)2(H2O)6O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one oxygen molecule; six water molecules; and two NaCa3UC3H10SO21F sheets oriented in the (0, 0, 1) direction. In each NaCa3UC3H10SO21F sheet, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. The Ca–F bond length is 2.32 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. The Ca–F bond length is 2.34 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. The Ca–F bond length is 2.34 Å. U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. F is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si5Rh3 by Materials Project

Ce2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.23 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Rh–Si bond lengths. In the second Rh4+ site, Rh4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce4+ and four equivalent Rh4+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ce4+, three Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, three Rh4+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSiW by Materials Project

CoWSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.69–2.84 Å. In the second W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.70–2.81 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four equivalent Co2+ and two equivalent Si4- atoms. There are two shorter (2.28 Å) and two longer (2.44 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.27 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to three Co2+ and two equivalent Si4- atoms. The Co–Co bond length is 2.32 Å. Both Co–Si bond lengths are 2.26 Å. In the third Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+, two equivalent Co2+, and four Si4- atoms to form a mixture of edge, corner, and face-sharing SiCo2Si4W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.34–2.54 Å. In the second Si4- site, Si4- is bonded to six W2+, four Co2+, and two equivalent Si4- atoms to form distorted SiCo4Si2W6 cuboctahedra that share corners with four equivalent SiCo2Si4W6 cuboctahedra, edges with six equivalent SiCo4Si2W6 cuboctahedra, and faces with eight SiCo2Si4W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCoSi by Materials Project

VCoSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.66–2.74 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.68–2.73 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to two equivalent Co2+ and four Si4- atoms. Both Co–Co bond lengths are 2.37 Å. There are a spread of Co–Si bond distances ranging from 2.25–2.32 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to four Co2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.44 Å) Co–Co bond lengths. There are one shorter (2.28 Å) and one longer (2.40 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Co2+ atoms to form SiV6Co6 cuboctahedra that share corners with fourteen SiV6Co6 cuboctahedra, edges with six SiV6Co6 cuboctahedra, and faces with four equivalent SiV6Co2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Co2+, and four Si4- atoms to form SiV6Co2Si4 cuboctahedra that share corners with eight SiV6Co6 cuboctahedra, edges with two equivalent SiV6Co2Si4 cuboctahedra, and faces with ten SiV6Co6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.29–2.44 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Co2+, and four equivalent Si4- atoms to form SiV6Co2Si4 cuboctahedra that share corners with six SiV6Co6 cuboctahedra, edges with six SiV6Co6 cuboctahedra, and faces with eight equivalent SiV6Co2Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3CoCu2(PO4)6 by Materials Project

Li4Mn3CoCu2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.45 Å. The Li–Cu bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.64–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.44 Å. The Li–Cu bond length is 2.32 Å. There are a spread of Li–O bond distances ranging from 1.91–2.44 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (2.15 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.28–2.30 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted hexagonal bipyramidal geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.77 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–1.96 Å. In the third Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.91 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.39–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–1.99 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–1.97 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.39–1.75 Å. In the third P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.16 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.24 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.74 Å. In the sixth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.55 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.58 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.43 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one P5+, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.68 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one P5+, and two O2- atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.56 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Cu2+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on K2Mg4U3(H13O12)4 by Materials Project

K2Mg4U3(H24O23)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one K2Mg4U3(H24O23)2 framework. In the K2Mg4U3(H24O23)2 framework, K is bonded in a 1-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.77 Å. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the third Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.88–2.48 Å. In the second U site, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.88–2.37 Å. There are twenty-four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the nineteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one U, one H, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.46 Å. In the third O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one U, two H, and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one U, two H, and one O atom. The O–O bond length is 1.47 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one U, two H, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two U, and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one U, one H, and one O atom. In the ninth O site, O is bonded in a single-bond geometry to two equivalent K and one U atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eleventh O site, O is bonded in a single-bond geometry to one K and one U atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one K, one Mg, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two H atoms. In the twenty-third O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSiW by Materials Project

WFeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.71–2.80 Å. In the second W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.75–2.79 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe2+ and four Si4- atoms. Both Fe–Fe bond lengths are 2.43 Å. There are three shorter (2.30 Å) and one longer (2.37 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.49 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and one longer (2.44 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+ and six Fe2+ atoms to form SiFe6W6 cuboctahedra that share corners with fourteen SiFe6W6 cuboctahedra, edges with six SiFe6W6 cuboctahedra, and faces with four equivalent SiFe2Si4W6 cuboctahedra. In the second Si4- site, Si4- is bonded to six W2+, two equivalent Fe2+, and four Si4- atoms to form SiFe2Si4W6 cuboctahedra that share corners with eight SiFe6W6 cuboctahedra, edges with two equivalent SiFe2Si4W6 cuboctahedra, and faces with ten SiFe6W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.44 Å. In the third Si4- site, Si4- is bonded to six W2+, two equivalent Fe2+, and four equivalent Si4- atoms to form SiFe2Si4W6 cuboctahedra that share corners with six SiFe6W6 cuboctahedra, edges with six SiFe6W6 cuboctahedra, and faces with eight equivalent SiFe2Si4W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Mg atoms. There are two shorter (3.60 Å) and two longer (3.79 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.55–3.82 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.58–3.90 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Sr atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sr atoms. In the third Mg site, Mg is bonded to four Sr atoms to form distorted corner-sharing MgSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSiMo by Materials Project

CrSiMo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.73–2.83 Å. In the second Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Mo–Si bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.35 Å. There are a spread of Cr–Si bond distances ranging from 2.38–2.42 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six Mo2+ and six Cr2+ atoms to form SiCr6Mo6 cuboctahedra that share corners with fourteen SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with four equivalent SiCr2Si4Mo6 cuboctahedra. In the second Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with eight SiCr6Mo6 cuboctahedra, edges with two equivalent SiCr2Si4Mo6 cuboctahedra, and faces with ten SiCr6Mo6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the third Si4- site, Si4- is bonded to six Mo2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiCr2Si4Mo6 cuboctahedra that share corners with six SiCr6Mo6 cuboctahedra, edges with six SiCr6Mo6 cuboctahedra, and faces with eight equivalent SiCr2Si4Mo6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.15 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted hexagonal bipyramidal geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.73 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.51 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.48 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrSi by Materials Project

VCrSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.72–2.75 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.71–2.82 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.33 Å. There are three shorter (2.36 Å) and one longer (2.41 Å) Cr–Si bond lengths. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Cr–Cr bond lengths. There are one shorter (2.37 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Cr2+ atoms to form SiV6Cr6 cuboctahedra that share corners with fourteen SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with four equivalent SiV6Cr2Si4 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with eight SiV6Cr6 cuboctahedra, edges with two equivalent SiV6Cr2Si4 cuboctahedra, and faces with ten SiV6Cr6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.30–2.49 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiV6Cr2Si4 cuboctahedra that share corners with six SiV6Cr6 cuboctahedra, edges with six SiV6Cr6 cuboctahedra, and faces with eight equivalent SiV6Cr2Si4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga41Mo8 by Materials Project

Mo8Ga41 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 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 2.63–3.01 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.00 Å. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ca(SiN2)2 by Materials Project

Li2Ca(SiN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.14–2.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent N3- atoms. All Ca–N bond lengths are 2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.50 Å) and three longer (2.52 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three equivalent Li1+, one Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two Ca2+, and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlAs2 by Materials Project

LiAlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four As2- atoms. There are a spread of Li–As bond distances ranging from 2.58–2.89 Å. Al3+ is bonded in a 5-coordinate geometry to five As2- atoms. There are a spread of Al–As bond distances ranging from 2.46–2.86 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted hexagonal planar geometry to four equivalent Li1+ and two equivalent Al3+ atoms. In the second As2- site, As2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent Al3+ atoms. In the third As2- site, As2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Al3+ atoms. In the fourth As2- site, As2- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSiW by Materials Project

CrSiW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.75–2.82 Å. In the second W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.77–2.81 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to two equivalent Cr2+ and four Si4- atoms. Both Cr–Cr bond lengths are 2.37 Å. There are a spread of Cr–Si bond distances ranging from 2.39–2.42 Å. In the second Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to four Cr2+ and two equivalent Si4- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Cr–Cr bond lengths. There are one shorter (2.39 Å) and one longer (2.49 Å) Cr–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+ and six Cr2+ atoms to form SiCr6W6 cuboctahedra that share corners with fourteen SiCr6W6 cuboctahedra, edges with six SiCr6W6 cuboctahedra, and faces with four equivalent SiCr2Si4W6 cuboctahedra. In the second Si4- site, Si4- is bonded to six W2+, two equivalent Cr2+, and four Si4- atoms to form distorted SiCr2Si4W6 cuboctahedra that share corners with eight SiCr6W6 cuboctahedra, edges with two equivalent SiCr2Si4W6 cuboctahedra, and faces with ten SiCr6W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.38–2.46 Å. In the third Si4- site, Si4- is bonded to six W2+, two equivalent Cr2+, and four equivalent Si4- atoms to form distorted SiCr2Si4W6 cuboctahedra that share corners with six SiCr6W6 cuboctahedra, edges with six SiCr6W6 cuboctahedra, and faces with eight equivalent SiCr2Si4W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Th8O19 by Materials Project

Th8Y2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.56 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.48 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.49 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.48 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.48 Å. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.49 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.51 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.53 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.62 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form OY2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnVP2(O4F)2 by Materials Project

Li2VMnP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.22–2.80 Å. The Li–F bond length is 2.03 Å. V4+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 2.38–2.57 Å. Both V–F bond lengths are 2.12 Å. Mn2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Mn–O bond lengths are 1.99 Å. Both Mn–F bond lengths are 1.98 Å. P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, one P5+, and one F1- atom. The O–F bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one V4+, and one P5+ atom. F1- is bonded in a 4-coordinate geometry to one Li1+, one V4+, one Mn2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Te by Materials Project

Ag2Te crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted hexagonal planar geometry to three Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.83–2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.76–2.92 Å. In the third Ag1+ site, Ag1+ is bonded to three Ag1+ and four Te2- atoms to form a mixture of distorted edge and corner-sharing AgAg3Te4 hexagonal pyramids. The Ag–Ag bond length is 2.86 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.84–2.97 Å. There are a spread of Ag–Te bond distances ranging from 3.16–3.62 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to four Ag1+ and four Te2- atoms. The Ag–Ag bond length is 2.84 Å. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to three Ag1+ and four Te2- atoms. There are one shorter (2.86 Å) and one longer (2.97 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.95 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.81–3.23 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are two shorter (2.92 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.92–3.07 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.73–2.94 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.14 Å. There are a spread of Ag–Te bond distances ranging from 2.93–3.00 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to eight Ag1+ and six Te2- atoms. There are two shorter (2.89 Å) and one longer (2.94 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 3.33–3.54 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.96–3.01 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to six Ag1+ and six Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.88–2.90 Å. There are a spread of Ag–Te bond distances ranging from 3.08–3.76 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three equivalent Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.29 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Ag1+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to ten Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to fourteen Ag1+ atoms.

36 MATERIALS SCIENCE↗